ID: ALA5199075

Max Phase: Preclinical

Molecular Formula: C29H31Cl2NO5S

Molecular Weight: 576.54

Representations

Canonical SMILES:  Cc1cc(C(=O)O)ccc1CN1CCC[C@H](O[C@H](CS(C)(=O)=O)c2cc(Cl)cc(Cl)c2)[C@@H]1c1ccccc1

Standard InChI:  InChI=1S/C29H31Cl2NO5S/c1-19-13-21(29(33)34)10-11-22(19)17-32-12-6-9-26(28(32)20-7-4-3-5-8-20)37-27(18-38(2,35)36)23-14-24(30)16-25(31)15-23/h3-5,7-8,10-11,13-16,26-28H,6,9,12,17-18H2,1-2H3,(H,33,34)/t26-,27+,28-/m0/s1

Standard InChI Key:  XBACYIOZLSYPCB-IARZGTGTSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 576.54

Molecular Weight (Monoisotopic): 575.1300

AlogP: 6.51

#Rotatable Bonds: 9

Polar Surface Area: 83.91

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.71

CX Basic pKa: 6.94

CX LogP: 3.44

CX LogD: 2.98

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.31

Np Likeness Score: -0.66

References

1. Mak VW, Patel AM, Yen R, Hanisak J, Lim YH, Bao J, Zheng R, Seganish WM, Yu Y, Healy DR, Ogawa A, Ren Z, Soriano A, Ermakov GP, Beaumont M, Metwally E, Cheng AC, Verras A, Fischmann T, Zebisch M, Silvestre HL, McEwan PA, Barker J, Rearden P, Greshock TJ..  (2022)  Optimization and Mechanistic Investigations of Novel Allosteric Activators of PKG1α.,  65  (15.0): [PMID:35878399] [10.1021/acs.jmedchem.1c02109]

Source

Source(1):

• Scientific Literature