ID: ALA2018869

Max Phase: Preclinical

Molecular Formula: C33H32N4O3S

Molecular Weight: 564.71

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(S(=O)(=O)N2c3ccccc3-c3ccccc3C2CC(=O)NCCc2ccc(C3=NCCN3)cc2)cc1

Standard InChI:  InChI=1S/C33H32N4O3S/c1-23-10-16-26(17-11-23)41(39,40)37-30-9-5-4-7-28(30)27-6-2-3-8-29(27)31(37)22-32(38)34-19-18-24-12-14-25(15-13-24)33-35-20-21-36-33/h2-17,31H,18-22H2,1H3,(H,34,38)(H,35,36)

Standard InChI Key:  NAXULJKEABEWJM-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: 564.71

Molecular Weight (Monoisotopic): 564.2195

AlogP: 5.01

#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: 5.05

CX LogD: 3.09

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.31

Np Likeness Score: -0.82

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