ID: ALA556461

Max Phase: Preclinical

Molecular Formula: C26H25Cl2FN4O3

Molecular Weight: 531.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=O)C1CCN(c2cc3c(cc2F)c(=O)c(C(=O)NCc2ccc(Cl)cc2Cl)cn3C2CC2)CC1

Standard InChI:  InChI=1S/C26H25Cl2FN4O3/c27-16-2-1-15(20(28)9-16)12-31-26(36)19-13-33(17-3-4-17)22-11-23(21(29)10-18(22)24(19)34)32-7-5-14(6-8-32)25(30)35/h1-2,9-11,13-14,17H,3-8,12H2,(H2,30,35)(H,31,36)

Standard InChI Key:  WJOHCLQFSHPICB-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: 531.42

Molecular Weight (Monoisotopic): 530.1288

AlogP: 4.41

#Rotatable Bonds: 6

Polar Surface Area: 97.43

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 0.80

CX LogP: 3.70

CX LogD: 3.70

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.49

Np Likeness Score: -1.60

References

1. Niedermeier S, Singethan K, Rohrer SG, Matz M, Kossner M, Diederich S, Maisner A, Schmitz J, Hiltensperger G, Baumann K, Holzgrabe U, Schneider-Schaulies J..  (2009)  A small-molecule inhibitor of Nipah virus envelope protein-mediated membrane fusion.,  52  (14): [PMID:19499921] [10.1021/jm900411s]

Source

Source(1):

• Scientific Literature