ID: ALA24856

Max Phase: Preclinical

Molecular Formula: C31H30F3N7O2

Molecular Weight: 589.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC)Cc1cc(Nc2cc(C(F)(F)F)nc(Nc3nc4cc(C(=O)c5ccccc5)ccc4[nH]3)n2)ccc1OC

Standard InChI:  InChI=1S/C31H30F3N7O2/c1-4-41(5-2)18-21-15-22(12-14-25(21)43-3)35-27-17-26(31(32,33)34)38-30(39-27)40-29-36-23-13-11-20(16-24(23)37-29)28(42)19-9-7-6-8-10-19/h6-17H,4-5,18H2,1-3H3,(H3,35,36,37,38,39,40)

Standard InChI Key:  NOWGECDTRWCHKG-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: 589.62

Molecular Weight (Monoisotopic): 589.2413

AlogP: 6.94

#Rotatable Bonds: 11

Polar Surface Area: 108.06

Molecular Species: BASE

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.55

CX Basic pKa: 8.56

CX LogP: 7.39

CX LogD: 6.20

Aromatic Rings: 5

Heavy Atoms: 43

QED Weighted: 0.14

Np Likeness Score: -1.33

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