3-(3-Imidazol-1-ylmethyl-2-isopropyl-indol-1-yl)-propionic acid

ID: ALA114672

Chembl Id: CHEMBL114672

Cas Number: 76894-78-5

PubChem CID: 13594156

Max Phase: Preclinical

Molecular Formula: C18H21N3O2

Molecular Weight: 311.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)c1c(Cn2ccnc2)c2ccccc2n1CCC(=O)O

Standard InChI:  InChI=1S/C18H21N3O2/c1-13(2)18-15(11-20-10-8-19-12-20)14-5-3-4-6-16(14)21(18)9-7-17(22)23/h3-6,8,10,12-13H,7,9,11H2,1-2H3,(H,22,23)

Standard InChI Key:  SWCVUCGNOPVPNZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA114672

   3-(3-Imidazol-1-ylmethyl-2-isopropyl-indol-1-yl)-propionic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 311.39

Molecular Weight (Monoisotopic): 311.1634

AlogP: 3.48

#Rotatable Bonds: 6

Polar Surface Area: 60.05

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.52

CX Basic pKa: 6.47

CX LogP: 2.18

CX LogD: 1.16

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.76

Np Likeness Score: -1.10

References

1. Cross PE, Dickinson RP, Parry MJ, Randall MJ..  (1986)  Selective thromboxane synthetase inhibitors. 2. 3-(1H-imidazol-1-ylmethyl)-2-methyl-1H-indole-1-propanoic acid and analogues.,  29  (3): [PMID:3081722] [10.1021/jm00153a007]

Source

Source(1):

• Scientific Literature