ID: ALA4550687

Max Phase: Preclinical

Molecular Formula: C25H27N3O3S

Molecular Weight: 449.58

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1c(Cc2cccc(C)c2C)c(N)c(=O)n2c1SCC2C(=O)Nc1ccc(C)cc1

Standard InChI:  InChI=1S/C25H27N3O3S/c1-14-8-10-18(11-9-14)27-23(29)20-13-32-25-22(31-4)19(21(26)24(30)28(20)25)12-17-7-5-6-15(2)16(17)3/h5-11,20H,12-13,26H2,1-4H3,(H,27,29)

Standard InChI Key:  KVXYFRSXGNHMSL-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 449.58

Molecular Weight (Monoisotopic): 449.1773

AlogP: 4.24

#Rotatable Bonds: 5

Polar Surface Area: 86.35

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.82

CX Basic pKa: 1.65

CX LogP: 4.16

CX LogD: 4.16

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.61

Np Likeness Score: -0.82

References

1. Kulén M, Núñez-Otero C, Cairns AG, Silver J, Lindgren AEG, Wede E, Singh P, Vielfort K, Bahnan W, Good JAD, Svensson R, Bergström S, Gylfe Å, Almqvist F..  (2019)  Methyl sulfonamide substituents improve the pharmacokinetic properties of bicyclic 2-pyridone based Chlamydia trachomatis inhibitors.,  10  (11): [PMID:32206238] [10.1039/C9MD00405J]

Source

Source(1):

• Scientific Literature