ID: ALA3314187

Max Phase: Preclinical

Molecular Formula: C40H43Cl2N3O4

Molecular Weight: 700.71

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)CC(NC(=O)[C@H](Cc2ccc(OCc3c(Cl)cccc3Cl)cc2)NC(=O)OCC2c3ccccc3-c3ccccc32)CC(C)(C)N1

Standard InChI:  InChI=1S/C40H43Cl2N3O4/c1-39(2)21-26(22-40(3,4)45-39)43-37(46)36(20-25-16-18-27(19-17-25)48-24-33-34(41)14-9-15-35(33)42)44-38(47)49-23-32-30-12-7-5-10-28(30)29-11-6-8-13-31(29)32/h5-19,26,32,36,45H,20-24H2,1-4H3,(H,43,46)(H,44,47)/t36-/m0/s1

Standard InChI Key:  PIKWSDJWXJYVOD-BHVANESWSA-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: 700.71

Molecular Weight (Monoisotopic): 699.2631

AlogP: 8.45

#Rotatable Bonds: 10

Polar Surface Area: 88.69

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.51

CX Basic pKa: 10.39

CX LogP: 7.93

CX LogD: 5.14

Aromatic Rings: 4

Heavy Atoms: 49

QED Weighted: 0.15

Np Likeness Score: -0.72

References

1. Avdieiev S, Gera L, Havrylyuk D, Hodges RS, Lesyk R, Ribrag V, Vassetzky Y, Kavsan V..  (2014)  Bradykinin antagonists and thiazolidinone derivatives as new potential anti-cancer compounds.,  22  (15): [PMID:25012567] [10.1016/j.bmc.2014.06.046]

Source

Source(1):

• Scientific Literature