ID: ALA2036317

Max Phase: Preclinical

Molecular Formula: C26H32N2O5S

Molecular Weight: 484.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)CCCSCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(OCc2ccncc2)c1

Standard InChI:  InChI=1S/C26H32N2O5S/c29-23(17-21-3-1-4-24(18-21)33-19-20-10-12-27-13-11-20)8-6-22-7-9-25(30)28(22)14-16-34-15-2-5-26(31)32/h1,3-4,6,8,10-13,18,22-23,29H,2,5,7,9,14-17,19H2,(H,31,32)/b8-6+/t22-,23+/m0/s1

Standard InChI Key:  RUIWHFGZUWJVMV-JVRPOKLMSA-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: 484.62

Molecular Weight (Monoisotopic): 484.2032

AlogP: 3.71

#Rotatable Bonds: 14

Polar Surface Area: 99.96

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.10

CX Basic pKa: 5.05

CX LogP: 1.64

CX LogD: -0.30

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.31

Np Likeness Score: -0.11

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