ID: ALA2046743

Max Phase: Preclinical

Molecular Formula: C27H35ClN6O5S

Molecular Weight: 591.13

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(CNS(=O)(=O)N2CCN(/C(C=N)=C(\OCC3(C)CC3)C(=O)Nc3cccc(Cl)c3)CC2)cc1N

Standard InChI:  InChI=1S/C27H35ClN6O5S/c1-27(8-9-27)18-39-25(26(35)32-21-5-3-4-20(28)15-21)23(16-29)33-10-12-34(13-11-33)40(36,37)31-17-19-6-7-24(38-2)22(30)14-19/h3-7,14-16,29,31H,8-13,17-18,30H2,1-2H3,(H,32,35)/b25-23-,29-16?

Standard InChI Key:  IFXFZRFLZSPXHF-ZHSDHNBTSA-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: 591.13

Molecular Weight (Monoisotopic): 590.2078

AlogP: 3.20

#Rotatable Bonds: 12

Polar Surface Area: 150.08

Molecular Species: BASE

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.14

CX Basic pKa: 10.28

CX LogP: 1.02

CX LogD: -1.49

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.13

Np Likeness Score: -0.89

References

1. Zych AJ, Lam SQ, Jenkins DM, Herr RJ, Ting PC, Lee JF, Kuang R, Wu H, Kim DW, Aslanian RG, Wainhaus S, Black TA, Cacciapuoti A, McNicholas PM, Xu Y, Walker SS..  (2012)  Lead optimization of a sulfonylurea-based piperazine pyridazinone series of glucan synthase inhibitors.,  22  (14): [PMID:22687744] [10.1016/j.bmcl.2012.04.127]

Source

Source(1):

• Scientific Literature