ID: ALA324118

Max Phase: Preclinical

Molecular Formula: C33H40N6O4S

Molecular Weight: 616.79

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)CCCCO/N=C(\c1ccc(CN2CCN(C(=O)C3CSC(c4cccnc4)N3)CC2)cc1)c1cccnc1

Standard InChI:  InChI=1S/C33H40N6O4S/c1-2-42-30(40)9-3-4-20-43-37-31(27-7-5-14-34-21-27)26-12-10-25(11-13-26)23-38-16-18-39(19-17-38)33(41)29-24-44-32(36-29)28-8-6-15-35-22-28/h5-8,10-15,21-22,29,32,36H,2-4,9,16-20,23-24H2,1H3/b37-31+

Standard InChI Key:  OMUZCYJTMFVRPZ-USLOJTSYSA-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: 616.79

Molecular Weight (Monoisotopic): 616.2832

AlogP: 4.03

#Rotatable Bonds: 13

Polar Surface Area: 109.25

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 6.69

CX LogP: 3.35

CX LogD: 3.28

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.13

Np Likeness Score: -0.74

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