ID: ALA1253497

Max Phase: Preclinical

Molecular Formula: C36H39N7O2

Molecular Weight: 601.76

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCN1C(=O)[C@H](NC(=O)Nc2ccc(N3CCN(c4ccncc4)CC3)cc2)N=C(CCc2ccccc2)c2ccccc21

Standard InChI:  InChI=1S/C36H39N7O2/c1-2-22-43-33-11-7-6-10-31(33)32(17-12-27-8-4-3-5-9-27)39-34(35(43)44)40-36(45)38-28-13-15-29(16-14-28)41-23-25-42(26-24-41)30-18-20-37-21-19-30/h3-11,13-16,18-21,34H,2,12,17,22-26H2,1H3,(H2,38,40,45)/t34-/m0/s1

Standard InChI Key:  VLIFIGMDNURHMV-UMSFTDKQSA-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: 601.76

Molecular Weight (Monoisotopic): 601.3165

AlogP: 5.73

#Rotatable Bonds: 9

Polar Surface Area: 93.17

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 8.70

CX LogP: 5.69

CX LogD: 4.85

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.26

Np Likeness Score: -0.90

References

1. Wood MR, Kim JJ, Han W, Dorsey BD, Homnick CF, DiPardo RM, Kuduk SD, MacNeil T, Murphy KL, Lis EV, Ransom RW, Stump GL, Lynch JJ, O'Malley SS, Miller PJ, Chen TB, Harrell CM, Chang RS, Sandhu P, Ellis JD, Bondiskey PJ, Pettibone DJ, Freidinger RM, Bock MG..  (2003)  Benzodiazepines as potent and selective bradykinin B1 antagonists.,  46  (10): [PMID:12723943] [10.1021/jm034020y]

2. Huang H, Player MR..  (2010)  Bradykinin B1 receptor antagonists as potential therapeutic agents for pain.,  53  (15): [PMID:20369879] [10.1021/jm1000776]

Source

Source(1):

• Scientific Literature