ID: ALA281355

Max Phase: Preclinical

Molecular Formula: C29H26Cl2F3N7O

Molecular Weight: 616.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC)Cc1cc(Nc2cc(C(F)(F)F)nc(Nc3nc4cc(Cl)c(Cl)cc4[nH]3)n2)cc(-c2ccccc2)c1O

Standard InChI:  InChI=1S/C29H26Cl2F3N7O/c1-3-41(4-2)15-17-10-18(11-19(26(17)42)16-8-6-5-7-9-16)35-25-14-24(29(32,33)34)38-28(39-25)40-27-36-22-12-20(30)21(31)13-23(22)37-27/h5-14,42H,3-4,15H2,1-2H3,(H3,35,36,37,38,39,40)

Standard InChI Key:  BLKMNJPFMSMRQH-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: 616.47

Molecular Weight (Monoisotopic): 615.1528

AlogP: 8.38

#Rotatable Bonds: 9

Polar Surface Area: 101.99

Molecular Species: BASE

HBA: 7

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.81

CX Basic pKa: 10.12

CX LogP: 7.53

CX LogD: 6.36

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.12

Np Likeness Score: -1.22

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