ID: ALA2018873

Max Phase: Preclinical

Molecular Formula: C33H30Cl2N4O4S

Molecular Weight: 649.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc2c1-c1ccccc1N(S(=O)(=O)c1ccc(Cl)c(Cl)c1)C2CC(=O)NCCc1ccc(C2=NCCN2)cc1

Standard InChI:  InChI=1S/C33H30Cl2N4O4S/c1-43-30-8-4-6-25-29(20-31(40)36-16-15-21-9-11-22(12-10-21)33-37-17-18-38-33)39(28-7-3-2-5-24(28)32(25)30)44(41,42)23-13-14-26(34)27(35)19-23/h2-14,19,29H,15-18,20H2,1H3,(H,36,40)(H,37,38)

Standard InChI Key:  XPZQCKNZYVHICG-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: 649.60

Molecular Weight (Monoisotopic): 648.1365

AlogP: 6.02

#Rotatable Bonds: 9

Polar Surface Area: 100.10

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.54

CX LogP: 5.59

CX LogD: 3.63

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.23

Np Likeness Score: -0.81

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