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

ID: ALA4277045

Chembl Id: CHEMBL4277045

PubChem CID: 145985180

Max Phase: Preclinical

Molecular Formula: C25H29N5

Molecular Weight: 399.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCn1c(-c2cc(-c3ccc(C)cc3)nc(N)n2)nc2ccccc21

Standard InChI:  InChI=1S/C25H29N5/c1-3-4-5-6-9-16-30-23-11-8-7-10-20(23)27-24(30)22-17-21(28-25(26)29-22)19-14-12-18(2)13-15-19/h7-8,10-15,17H,3-6,9,16H2,1-2H3,(H2,26,28,29)

Standard InChI Key:  PKVDFBOYVKLCPG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4277045

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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: 399.54

Molecular Weight (Monoisotopic): 399.2423

AlogP: 6.02

#Rotatable Bonds: 8

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: 7.02

CX LogD: 7.02

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.37

Np Likeness Score: -0.95

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