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

ID: ALA4748493

Chembl Id: CHEMBL4748493

PubChem CID: 162649909

Max Phase: Preclinical

Molecular Formula: C25H28N2O4

Molecular Weight: 420.51

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H28N2O4/c1-15-4-3-5-16(12-15)13-22-23(24(26)28)20-14-19(10-11-21(20)27(22)2)31-18-8-6-17(7-9-18)25(29)30/h3-5,10-12,14,17-18H,6-9,13H2,1-2H3,(H2,26,28)(H,29,30)/t17-,18+

Standard InChI Key:  MEDOVZILKJKRFV-HDICACEKSA-N

Alternative Forms

1. Parent:

   

   ALA4748493

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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: 420.51

Molecular Weight (Monoisotopic): 420.2049

AlogP: 4.20

#Rotatable Bonds: 6

Polar Surface Area: 94.55

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.28

CX Basic pKa: ┄

CX LogP: 4.38

CX LogD: 1.40

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.62

Np Likeness Score: -0.36

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