ID: ALA444304

Max Phase: Preclinical

Molecular Formula: C35H36ClNO3S

Molecular Weight: 586.20

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4c3)cc12

Standard InChI:  InChI=1S/C35H36ClNO3S/c1-34(2,3)41-32-29-19-28(40-22-24-10-13-25-8-6-7-9-26(25)18-24)16-17-30(29)37(21-23-11-14-27(36)15-12-23)31(32)20-35(4,5)33(38)39/h6-19H,20-22H2,1-5H3,(H,38,39)

Standard InChI Key:  RHGWTZLTHWILHB-UHFFFAOYSA-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: 586.20

Molecular Weight (Monoisotopic): 585.2104

AlogP: 9.62

#Rotatable Bonds: 9

Polar Surface Area: 51.46

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.27

CX Basic pKa:

CX LogP: 9.50

CX LogD: 6.51

Aromatic Rings: 5

Heavy Atoms: 41

QED Weighted: 0.17

Np Likeness Score: -0.40

References

1. Woods KW, Brooks CD, Maki RG, Rodriques KE, Bouska JB, Young P, Bell RL, Carter GW.  (1996)  O-alkylcarboxylate oxime and N-hydroxyurea analogs of substituted indole leukotriene biosynthesis inhibitors,  6  (13): [10.1016/S0960-894X(96)00271-5]

Source

Source(1):

• Scientific Literature