(1s,4s)-4-[3-cyano-1-methyl-2-(m-tolylmethyl)indol-5-yl]oxycyclohexanecarboxylic acid

ID: ALA4787809

Chembl Id: CHEMBL4787809

PubChem CID: 162669892

Max Phase: Preclinical

Molecular Formula: C25H26N2O3

Molecular Weight: 402.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccc(Cc2c(C#N)c3cc(O[C@H]4CC[C@@H](C(=O)O)CC4)ccc3n2C)c1

Standard InChI:  InChI=1S/C25H26N2O3/c1-16-4-3-5-17(12-16)13-24-22(15-26)21-14-20(10-11-23(21)27(24)2)30-19-8-6-18(7-9-19)25(28)29/h3-5,10-12,14,18-19H,6-9,13H2,1-2H3,(H,28,29)/t18-,19+

Standard InChI Key:  ADZZWRNYJGCTBY-KDURUIRLSA-N

Alternative Forms

1. Parent:

   

   ALA4787809

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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

Calculated Properties

Molecular Weight: 402.49

Molecular Weight (Monoisotopic): 402.1943

AlogP: 4.97

#Rotatable Bonds: 5

Polar Surface Area: 75.25

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.26

CX Basic pKa: ┄

CX LogP: 5.39

CX LogD: 2.40

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.65

Np Likeness Score: -0.48

References

1. Hayashi K,Kondo N,Omori N,Yoshimoto R,Hato M,Shigaki S,Nagasawa A,Ito M,Okuno T.  (2021)  Discovery of a benzimidazole series as the first highly potent and selective ACSL1 inhibitors.,  33  [PMID:33285268] [10.1016/j.bmcl.2020.127722]

Source

Source(1):

• Scientific Literature