4-(1-hexyl-1H-benzo[d]imidazol-2-yl)-6-(p-tolyl)pyrimidin-2-amine

ID: ALA4284997

Chembl Id: CHEMBL4284997

PubChem CID: 145992832

Max Phase: Preclinical

Molecular Formula: C24H27N5

Molecular Weight: 385.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCn1c(-c2cc(-c3ccc(C)cc3)nc(N)n2)nc2ccccc21

Standard InChI:  InChI=1S/C24H27N5/c1-3-4-5-8-15-29-22-10-7-6-9-19(22)26-23(29)21-16-20(27-24(25)28-21)18-13-11-17(2)12-14-18/h6-7,9-14,16H,3-5,8,15H2,1-2H3,(H2,25,27,28)

Standard InChI Key:  RDBJPPRRSFMTPL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4284997

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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: 385.51

Molecular Weight (Monoisotopic): 385.2266

AlogP: 5.63

#Rotatable Bonds: 7

Polar Surface Area: 69.62

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 2.78

CX LogP: 6.58

CX LogD: 6.58

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.42

Np Likeness Score: -0.98

References

1. Liu HB, Gao WW, Tangadanchu VKR, Zhou CH, Geng RX..  (2018)  Novel aminopyrimidinyl benzimidazoles as potentially antimicrobial agents: Design, synthesis and biological evaluation.,  143  [PMID:29172083] [10.1016/j.ejmech.2017.11.027]

Source

Source(1):

• Scientific Literature