ID: ALA2036324

Max Phase: Preclinical

Molecular Formula: C27H25N3O4S3

Molecular Weight: 551.72

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1csc(SCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2cccc(-c3nc4ccccc4s3)c2)n1

Standard InChI:  InChI=1S/C27H25N3O4S3/c31-20(15-17-4-3-5-18(14-17)25-28-21-6-1-2-7-23(21)37-25)10-8-19-9-11-24(32)30(19)12-13-35-27-29-22(16-36-27)26(33)34/h1-8,10,14,16,19-20,31H,9,11-13,15H2,(H,33,34)/b10-8+/t19-,20+/m0/s1

Standard InChI Key:  LHSFFQORRGHKSR-BJIJGURPSA-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: 551.72

Molecular Weight (Monoisotopic): 551.1007

AlogP: 5.36

#Rotatable Bonds: 10

Polar Surface Area: 103.62

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.20

CX Basic pKa: 2.01

CX LogP: 5.07

CX LogD: 1.88

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.20

Np Likeness Score: -0.96

References

1. Kambe T, Maruyama T, Nakai Y, Oida H, Maruyama T, Abe N, Nishiura A, Nakai H, Toda M..  (2012)  Synthesis and evaluation of γ-lactam analogs of PGE₂ as EP4 and EP2/EP4 agonists.,  20  (11): [PMID:22546206] [10.1016/j.bmc.2012.04.008]

Source

Source(1):

• Scientific Literature