ID: ALA450105

Max Phase: Preclinical

Molecular Formula: C35H34N6O5

Molecular Weight: 618.69

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOc1cccc(-n2cc(C(=O)N3CCN(c4cnc5ccccc5c4)C[C@H]3C(=O)NCC(=O)O)nc2-c2ccc(C)cc2)c1

Standard InChI:  InChI=1S/C35H34N6O5/c1-3-46-28-9-6-8-26(18-28)41-21-30(38-33(41)24-13-11-23(2)12-14-24)35(45)40-16-15-39(22-31(40)34(44)37-20-32(42)43)27-17-25-7-4-5-10-29(25)36-19-27/h4-14,17-19,21,31H,3,15-16,20,22H2,1-2H3,(H,37,44)(H,42,43)/t31-/m0/s1

Standard InChI Key:  QKHVTHLTEWQMRA-HKBQPEDESA-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: 618.69

Molecular Weight (Monoisotopic): 618.2591

AlogP: 4.33

#Rotatable Bonds: 9

Polar Surface Area: 129.89

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.41

CX Basic pKa: 4.69

CX LogP: 3.43

CX LogD: 1.29

Aromatic Rings: 5

Heavy Atoms: 46

QED Weighted: 0.25

Np Likeness Score: -1.41

References

1. Berger R, Zhu C, Hansen AR, Harper B, Chen Z, Holt TG, Hubert J, Lee SJ, Pan J, Qian S, Reitman ML, Strack AM, Weingarth DT, Wolff M, Macneil DJ, Weber AE, Edmondson SD..  (2008)  2-Substituted piperazine-derived imidazole carboxamides as potent and selective CCK1R agonists for the treatment of obesity.,  18  (17): [PMID:18684621] [10.1016/j.bmcl.2008.07.083]

Source

Source(1):

• Scientific Literature