ID: ALA2036316

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(OCc2ccccn2)c1

Standard InChI:  InChI=1S/C26H32N2O5S/c29-23(17-20-5-3-7-24(18-20)33-19-21-6-1-2-13-27-21)11-9-22-10-12-25(30)28(22)14-16-34-15-4-8-26(31)32/h1-3,5-7,9,11,13,18,22-23,29H,4,8,10,12,14-17,19H2,(H,31,32)/b11-9+/t22-,23+/m0/s1

Standard InChI Key:  YVLSZAQQNSHRAV-RBJONROZSA-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: 4.31

CX Basic pKa: 3.63

CX LogP: 2.32

CX LogD: -0.32

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.31

Np Likeness Score: -0.43

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