(2-(5-bromo-1-methyl-1H-indol-3-yl)-1H-benzo[d]imidazol-1-yl)(3-bromophenyl)methanone

ID: ALA3590028

Chembl Id: CHEMBL3590028

PubChem CID: 122181301

Max Phase: Preclinical

Molecular Formula: C23H15Br2N3O

Molecular Weight: 509.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1cc(-c2nc3ccccc3n2C(=O)c2cccc(Br)c2)c2cc(Br)ccc21

Standard InChI:  InChI=1S/C23H15Br2N3O/c1-27-13-18(17-12-16(25)9-10-20(17)27)22-26-19-7-2-3-8-21(19)28(22)23(29)14-5-4-6-15(24)11-14/h2-13H,1H3

Standard InChI Key:  XXDPWOWRUBGOTI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3590028

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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: 509.20

Molecular Weight (Monoisotopic): 506.9582

AlogP: 6.41

#Rotatable Bonds: 2

Polar Surface Area: 39.82

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 0.91

CX LogP: 6.32

CX LogD: 6.32

Aromatic Rings: 5

Heavy Atoms: 29

QED Weighted: 0.28

Np Likeness Score: -0.93

References

1. Wang YT, Qin YJ, Yang N, Zhang YL, Liu CH, Zhu HL..  (2015)  Synthesis, biological evaluation, and molecular docking studies of novel 1-benzene acyl-2-(1-methylindol-3-yl)-benzimidazole derivatives as potential tubulin polymerization inhibitors.,  99  [PMID:26070164] [10.1016/j.ejmech.2015.05.021]

Source

Source(1):

• Scientific Literature