ID: ALA2059495

Max Phase: Preclinical

Molecular Formula: C27H29ClF3N5O4S

Molecular Weight: 612.07

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(COc2c(N3CCN(S(=O)(=O)Cc4ccc(N)c(C(F)(F)F)c4)CC3)cnn(-c3cccc(Cl)c3)c2=O)CC1

Standard InChI:  InChI=1S/C27H29ClF3N5O4S/c1-26(7-8-26)17-40-24-23(15-33-36(25(24)37)20-4-2-3-19(28)14-20)34-9-11-35(12-10-34)41(38,39)16-18-5-6-22(32)21(13-18)27(29,30)31/h2-6,13-15H,7-12,16-17,32H2,1H3

Standard InChI Key:  OABAXTWOCDQFFE-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: 612.07

Molecular Weight (Monoisotopic): 611.1581

AlogP: 4.32

#Rotatable Bonds: 8

Polar Surface Area: 110.76

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 2.28

CX LogP: 3.38

CX LogD: 3.38

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.38

Np Likeness Score: -1.34

References

1. Kuang R, Wu H, Ting PC, Aslanian RG, Cao J, Kim DW, Lee JF, Schwerdt J, Zhou G, Herr RJ, Zych AJ, Yang J, Lam SQ, Jenkins DM, Sakwa SA, Wainhaus S, Black TA, Cacciapuoti A, McNicholas PM, Xu Y, Walker SS..  (2012)  The optimization of pyridazinone series of glucan synthase inhibitors.,  22  (16): [PMID:22818082] [10.1016/j.bmcl.2012.06.091]

Source

Source(1):

• Scientific Literature