ID: ALA4642043

Max Phase: Preclinical

Molecular Formula: C30H33ClN4O5S2

Molecular Weight: 629.20

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOc1cc(Cl)c(-c2ccc(-c3nc4ccc(S(=O)(=O)C5CCN(C)CC5)cc4s3)c(=O)[nH]2)cc1N1CCOCC1

Standard InChI:  InChI=1S/C30H33ClN4O5S2/c1-3-40-27-18-23(31)22(17-26(27)35-12-14-39-15-13-35)24-7-5-21(29(36)32-24)30-33-25-6-4-20(16-28(25)41-30)42(37,38)19-8-10-34(2)11-9-19/h4-7,16-19H,3,8-15H2,1-2H3,(H,32,36)

Standard InChI Key:  ALXTVIRBXMQDGF-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: 629.20

Molecular Weight (Monoisotopic): 628.1581

AlogP: 5.08

#Rotatable Bonds: 7

Polar Surface Area: 104.83

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.63

CX Basic pKa: 6.47

CX LogP: 3.36

CX LogD: 3.32

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.30

Np Likeness Score: -1.72

References

1. Davidsson Ö, Nilsson K, Brånalt J, Andersson T, Berggren K, Chen Y, Fjellström O, Gradén H, Gustafsson L, Hermansson NO, Jansen F, Johannesson P, Ohlsson B, Tyrchan C, Wellner A, Wellner E, Ölwegård-Halvarsson M..  (2020)  Identification of novel GPR81 agonist lead series for target biology evaluation.,  30  (4): [PMID:31932225] [10.1016/j.bmcl.2020.126953]

Source

Source(1):

• Scientific Literature