ID: ALA3526318

Max Phase: Preclinical

Molecular Formula: C24H31N9O7S

Molecular Weight: 589.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1c(C)cnc(Cn2cnc3c(SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)nc(N)nc32)c1C

Standard InChI:  InChI=1S/C24H31N9O7S/c1-11-6-27-14(12(2)19(11)40-3)8-33-10-29-18-20(33)31-24(26)32-22(18)41-9-15(21(37)28-7-17(35)36)30-16(34)5-4-13(25)23(38)39/h6,10,13,15H,4-5,7-9,25H2,1-3H3,(H,28,37)(H,30,34)(H,35,36)(H,38,39)(H2,26,31,32)/t13-,15-/m0/s1

Standard InChI Key:  HCWKFWHRTPRJCB-ZFWWWQNUSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 589.64

Molecular Weight (Monoisotopic): 589.2067

AlogP: -0.55

#Rotatable Bonds: 14

Polar Surface Area: 250.56

Molecular Species: ZWITTERION

HBA: 13

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.60

CX Basic pKa: 9.31

CX LogP: -6.81

CX LogD: -6.77

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.10

Np Likeness Score: -0.37

References

1. Xu L, Woodward C, Khan S, Prakash C..  (2012)  In vitro metabolism of BIIB021, an inhibitor of heat shock protein 90, in liver microsomes and hepatocytes of rats, dogs, and humans and recombinant human cytochrome P450 isoforms.,  40  (4): [PMID:22217465] [10.1124/dmd.111.043000]

Source

Source(1):

• Scientific Literature