1-butyl-2-(3-(1-butyl-5,6-dichloro-3-pentyl-1H-benzo[d]imidazol-2(3H)-ylidene)prop-1-en-1-yl)-5,6-dichloro-3-pentyl-2,3-dihydro-1H-benzo[d]imidazole

ID: ALA5288302

Max Phase: Preclinical

Molecular Formula: C35H48Cl4N4

Molecular Weight: 666.61

Names and Identifiers

Canonical SMILES:  CCCCCN1/C(=C\C=C\C2N(CCCC)c3cc(Cl)c(Cl)cc3N2CCCCC)N(CCCC)c2cc(Cl)c(Cl)cc21

Standard InChI:  InChI=1S/C35H48Cl4N4/c1-5-9-13-20-42-32-24-28(38)26(36)22-30(32)40(18-11-7-3)34(42)16-15-17-35-41(19-12-8-4)31-23-27(37)29(39)25-33(31)43(35)21-14-10-6-2/h15-17,22-25,34H,5-14,18-21H2,1-4H3/b16-15+,35-17-

Standard InChI Key:  HIUJYADTHSESKZ-OFUOZZSGSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5288302

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 666.61

Molecular Weight (Monoisotopic): 664.2633

AlogP: 11.96

#Rotatable Bonds: 16

Polar Surface Area: 12.96

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 0.82

CX LogP: 14.06

CX LogD: 14.06

Aromatic Rings: 2

Heavy Atoms: 43

QED Weighted: 0.17

Np Likeness Score: -0.23

References

1. Rathod B, Chak S, Patel S, Shard A..  (2021)  Tumor pyruvate kinase M2 modulators: a comprehensive account of activators and inhibitors as anticancer agents.,  12  (7.0): [PMID:34355179] [10.1039/D1MD00045D]

Source

Source(1):

• Scientific Literature