ID: ALA2018868

Max Phase: Preclinical

Molecular Formula: C35H36N4O3S

Molecular Weight: 592.76

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(C)c(S(=O)(=O)N2c3ccccc3-c3ccccc3C2CC(=O)NCCc2ccc(C3=NCCN3)cc2)cc1C

Standard InChI:  InChI=1S/C35H36N4O3S/c1-23-20-25(3)33(21-24(23)2)43(41,42)39-31-11-7-6-9-29(31)28-8-4-5-10-30(28)32(39)22-34(40)36-17-16-26-12-14-27(15-13-26)35-37-18-19-38-35/h4-15,20-21,32H,16-19,22H2,1-3H3,(H,36,40)(H,37,38)

Standard InChI Key:  FJYKKDSINJTGDP-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: 592.76

Molecular Weight (Monoisotopic): 592.2508

AlogP: 5.63

#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: 6.08

CX LogD: 4.12

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.28

Np Likeness Score: -0.84

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