ID: ALA24184

Max Phase: Preclinical

Molecular Formula: C31H29F3N8O2

Molecular Weight: 602.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1CCN(Cc2cc(Nc3cc(C(F)(F)F)nc(Nc4nc5cc(C(=O)c6ccccc6)ccc5[nH]4)n3)ccc2O)CC1

Standard InChI:  InChI=1S/C31H29F3N8O2/c1-41-11-13-42(14-12-41)18-21-15-22(8-10-25(21)43)35-27-17-26(31(32,33)34)38-30(39-27)40-29-36-23-9-7-20(16-24(23)37-29)28(44)19-5-3-2-4-6-19/h2-10,15-17,43H,11-14,18H2,1H3,(H3,35,36,37,38,39,40)

Standard InChI Key:  VMJUZOUCOQDSCL-UHFFFAOYSA-N

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

Properties

Molecular Weight: 602.62

Molecular Weight (Monoisotopic): 602.2366

AlogP: 5.54

#Rotatable Bonds: 8

Polar Surface Area: 122.30

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.51

CX Basic pKa: 8.09

CX LogP: 6.20

CX LogD: 5.58

Aromatic Rings: 5

Heavy Atoms: 44

QED Weighted: 0.13

Np Likeness Score: -1.24

References

1. Angelo MM, Ortwine D, Worth DF, Werbel LM..  (1983)  N2-1H-benzimidazol-2-yl-N4-phenyl-2,4-pyrimidinediamines and N2-1H-benzimidazol-2-yl-5,6,7,8-tetrahydro-N4-phenyl-2,4-quinazolinediamines as potential antifilarial agents.,  26  (9): [PMID:6887206] [10.1021/jm00363a017]

Source

Source(1):

• Scientific Literature