ID: ALA2391758

Max Phase: Preclinical

Molecular Formula: C37H33Cl4N5O2

Molecular Weight: 721.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1C(c2cnnn2CCc2ccc(Cl)cc2Cl)N(CCC(c2ccccc2)c2ccccc2)C(=O)CN1CCc1ccc(Cl)cc1Cl

Standard InChI:  InChI=1S/C37H33Cl4N5O2/c38-29-13-11-27(32(40)21-29)15-18-44-24-35(47)45(19-17-31(25-7-3-1-4-8-25)26-9-5-2-6-10-26)36(37(44)48)34-23-42-43-46(34)20-16-28-12-14-30(39)22-33(28)41/h1-14,21-23,31,36H,15-20,24H2

Standard InChI Key:  YXEJKGWDHLPGGG-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: 721.52

Molecular Weight (Monoisotopic): 719.1388

AlogP: 8.31

#Rotatable Bonds: 12

Polar Surface Area: 71.33

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 0.29

CX LogP: 8.46

CX LogD: 8.46

Aromatic Rings: 5

Heavy Atoms: 48

QED Weighted: 0.13

Np Likeness Score: -0.85

References

1. Corredor M, Bujons J, Orzáez M, Sancho M, Pérez-Payá E, Alfonso I, Messeguer A..  (2013)  Optimizing the control of apoptosis by amide/triazole isosteric substitution in a constrained peptoid.,  63  [PMID:23624308] [10.1016/j.ejmech.2013.03.004]

Source

Source(1):

• Scientific Literature