ID: ALA2018871

Max Phase: Preclinical

Molecular Formula: C32H27Cl2FN4O3S

Molecular Weight: 637.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CC1c2cc(F)ccc2-c2ccccc2N1S(=O)(=O)c1ccc(Cl)c(Cl)c1)NCCc1ccc(C2=NCCN2)cc1

Standard InChI:  InChI=1S/C32H27Cl2FN4O3S/c33-27-12-10-23(18-28(27)34)43(41,42)39-29-4-2-1-3-25(29)24-11-9-22(35)17-26(24)30(39)19-31(40)36-14-13-20-5-7-21(8-6-20)32-37-15-16-38-32/h1-12,17-18,30H,13-16,19H2,(H,36,40)(H,37,38)

Standard InChI Key:  QQTTXXWIKKBHGS-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: 637.56

Molecular Weight (Monoisotopic): 636.1165

AlogP: 6.15

#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: 5.89

CX LogD: 3.93

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.24

Np Likeness Score: -1.15

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