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

ID: ALA4757057

Chembl Id: CHEMBL4757057

PubChem CID: 162656651

Max Phase: Preclinical

Molecular Formula: C24H27NO3

Molecular Weight: 377.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccc(Cc2cc3cc(O[C@H]4CC[C@@H](C(=O)O)CC4)ccc3n2C)c1

Standard InChI:  InChI=1S/C24H27NO3/c1-16-4-3-5-17(12-16)13-20-14-19-15-22(10-11-23(19)25(20)2)28-21-8-6-18(7-9-21)24(26)27/h3-5,10-12,14-15,18,21H,6-9,13H2,1-2H3,(H,26,27)/t18-,21+

Standard InChI Key:  XJLXECGBLJBFCA-RVWIWJKTSA-N

Alternative Forms

1. Parent:

   

   ALA4757057

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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: 377.48

Molecular Weight (Monoisotopic): 377.1991

AlogP: 5.10

#Rotatable Bonds: 5

Polar Surface Area: 51.46

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.36

CX Basic pKa: ┄

CX LogP: 5.53

CX LogD: 2.61

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.67

Np Likeness Score: -0.26

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