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

ID: ALA4293257

Chembl Id: CHEMBL4293257

PubChem CID: 145988353

Max Phase: Preclinical

Molecular Formula: C26H31N5

Molecular Weight: 413.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCn1c(-c2cc(-c3ccc(C)cc3)nc(N)n2)nc2ccccc21

Standard InChI:  InChI=1S/C26H31N5/c1-3-4-5-6-7-10-17-31-24-12-9-8-11-21(24)28-25(31)23-18-22(29-26(27)30-23)20-15-13-19(2)14-16-20/h8-9,11-16,18H,3-7,10,17H2,1-2H3,(H2,27,29,30)

Standard InChI Key:  XNXLKLCERDICFC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4293257

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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: 413.57

Molecular Weight (Monoisotopic): 413.2579

AlogP: 6.41

#Rotatable Bonds: 9

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: 7.47

CX LogD: 7.47

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.32

Np Likeness Score: -0.92

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