ID: ALA263227

Max Phase: Preclinical

Molecular Formula: C31H31N5O4S

Molecular Weight: 569.69

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)CCCCO/N=C(\c1ccc(NC(=O)c2ccn3c2CSC3c2cccnc2)cc1)c1cccnc1

Standard InChI:  InChI=1S/C31H31N5O4S/c1-2-39-28(37)9-3-4-18-40-35-29(23-7-5-15-32-19-23)22-10-12-25(13-11-22)34-30(38)26-14-17-36-27(26)21-41-31(36)24-8-6-16-33-20-24/h5-8,10-17,19-20,31H,2-4,9,18,21H2,1H3,(H,34,38)/b35-29+

Standard InChI Key:  VAAQHABPAWDFMS-OZMGXUMRSA-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: 569.69

Molecular Weight (Monoisotopic): 569.2097

AlogP: 5.83

#Rotatable Bonds: 12

Polar Surface Area: 107.70

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 4.80

CX LogP: 4.86

CX LogD: 4.86

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.10

Np Likeness Score: -0.78

References

1. Fujita M, Seki T, Inada H, Shimizu K, Takahama A, Sano T..  (2002)  Approach to dual-acting platelet activating factor (PAF) receptor antagonist/thromboxane synthase inhibitor (TxSI) based on the link of PAF antagonists and TxSIs.,  12  (3): [PMID:11814792] [10.1016/s0960-894x(01)00731-4]

Source

Source(1):

• Scientific Literature