ID: ALA4859704

Max Phase: Preclinical

Molecular Formula: C34H40N4O9S2

Molecular Weight: 712.85

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)NS(=O)(=O)C2(C)CC2)c(=O)c2c(C)c(-c3ncco3)sc21)O[C@@H]1C[C@H]2CC[C@@H](C1)O2

Standard InChI:  InChI=1S/C34H40N4O9S2/c1-19-26-29(39)38(33(2,3)31(40)36-49(42,43)34(4)12-13-34)32(41)37(30(26)48-27(19)28-35-14-15-45-28)18-25(23-8-6-7-9-24(23)44-5)47-22-16-20-10-11-21(17-22)46-20/h6-9,14-15,20-22,25H,10-13,16-18H2,1-5H3,(H,36,40)/t20-,21+,22-,25-/m0/s1

Standard InChI Key:  YTQGZCLSLYDLAP-MTQWNXOMSA-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: 712.85

Molecular Weight (Monoisotopic): 712.2237

AlogP: 4.40

#Rotatable Bonds: 11

Polar Surface Area: 160.96

Molecular Species: ACID

HBA: 13

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.75

CX Basic pKa:

CX LogP: 3.68

CX LogD: 2.74

Aromatic Rings: 4

Heavy Atoms: 49

QED Weighted: 0.24

Np Likeness Score: -0.17

References

1. Sabnis RW..  (2021)  Novel Thienopyrimidines as Acetyl-CoA Carboxylase Inhibitors for Treating Liver Diseases.,  12  (5.0): [PMID:34055213] [10.1021/acsmedchemlett.1c00208]

Source

Source(1):

• Scientific Literature