ID: ALA2018872

Max Phase: Preclinical

Molecular Formula: C32H26Cl2F2N4O3S

Molecular Weight: 655.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CC1c2cc(F)cc(F)c2-c2ccccc2N1S(=O)(=O)c1ccc(Cl)c(Cl)c1)NCCc1ccc(C2=NCCN2)cc1

Standard InChI:  InChI=1S/C32H26Cl2F2N4O3S/c33-25-10-9-22(17-26(25)34)44(42,43)40-28-4-2-1-3-23(28)31-24(15-21(35)16-27(31)36)29(40)18-30(41)37-12-11-19-5-7-20(8-6-19)32-38-13-14-39-32/h1-10,15-17,29H,11-14,18H2,(H,37,41)(H,38,39)

Standard InChI Key:  DWYMCXLNHQBOCL-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: 655.55

Molecular Weight (Monoisotopic): 654.1071

AlogP: 6.29

#Rotatable Bonds: 8

Polar Surface Area: 90.87

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.54

CX LogP: 6.03

CX LogD: 4.07

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.23

Np Likeness Score: -1.16

References

1. Eles J, Beke G, Vágó I, Bozó E, Huszár J, Tarcsay A, Kolok S, Schmidt E, Vastag M, Hornok K, Farkas S, Domány G, Keserű GM..  (2012)  Quinolinyl- and phenantridinyl-acetamides as bradykinin B1 receptor antagonists.,  22  (9): [PMID:22483585] [10.1016/j.bmcl.2012.03.065]

Source

Source(1):

• Scientific Literature