Drug Information

General Information
Drug ID
DR01444
Drug Name
NSC325663
Synonyms
21-Cyanosaframycin-B; NSC 325663; 66082-27-7; C29H30N4O8; 21-cyanosaframycin B; AC1L2P2O; SCHEMBL637953; CHEMBL452709
Drug Type
Small molecular drug
Indication Chronic obstructive pulmonary disease [ICD11:CA22] Phase 2 [1]
Structure
3D MOL 2D MOL
Formula
C29H30N4O8
Canonical SMILES
CC1=C(C(=O)C2=C(C1=O)CC3C4C5=C(CC(N4C)C(N3C2CNC(=O)C(=O)C)C#N)C(=O)C(=C(C5=O)OC)C)OC
InChI
InChI=1S/C29H30N4O8/c1-11-23(35)14-8-17-22-21-15(24(36)12(2)28(41-6)26(21)38)7-16(32(22)4)18(9-30)33(17)19(10-31-29(39)13(3)34)20(14)25(37)27(11)40-5/h16-19,22H,7-8,10H2,1-6H3,(H,31,39)
InChIKey
JNEGMBHBUAJRSX-UHFFFAOYSA-N
CAS Number
CAS 66082-27-7
Pharmaceutical Properties Molecular Weight 562.6 Topological Polar Surface Area 163
Heavy Atom Count 41 Rotatable Bond Count 5
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 11
XLogP
-0.3
PubChem CID
462199
PubChem SID
11539213 ,12012750 ,16115689 ,32962843 ,44430699 ,50045026 ,50808808 ,57337218 ,92392539 ,103600010 ,104362013 ,134339357 ,134340474 ,135059235 ,139538713 ,198951632 ,226937616 ,242081993
TTD Drug ID
D0M5BS
DT(s) Transporting This Drug P-GP Transporter Info P-glycoprotein 1 Substrate [2]
References
1 Emerging drugs for the treatment of chronic obstructive pulmonary disease. Expert Opin Emerg Drugs. 2006 May;11(2):275-91.
2 Fingerprint-based in silico models for the prediction of P-glycoprotein substrates and inhibitors. Bioorg Med Chem. 2012 Sep 15;20(18):5388-95.

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