ID: ALA401098

Max Phase: Preclinical

Molecular Formula: C42H47N5O8

Molecular Weight: 749.87

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(CCNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)cc1

Standard InChI:  InChI=1S/C42H47N5O8/c1-42(2,3)55-41(53)47-35(23-30-25-44-33-12-8-7-11-32(30)33)40(52)45-34(22-27-13-16-28-9-5-6-10-29(28)21-27)39(51)46-36(24-37(48)49)38(50)43-20-19-26-14-17-31(54-4)18-15-26/h5-18,21,25,34-36,44H,19-20,22-24H2,1-4H3,(H,43,50)(H,45,52)(H,46,51)(H,47,53)(H,48,49)/t34-,35-,36-/m0/s1

Standard InChI Key:  MFUSEKCCGCHOBJ-KVBYWJEESA-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: 749.87

Molecular Weight (Monoisotopic): 749.3425

AlogP: 4.81

#Rotatable Bonds: 16

Polar Surface Area: 187.95

Molecular Species: ACID

HBA: 7

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.08

CX Basic pKa:

CX LogP: 4.87

CX LogD: 1.76

Aromatic Rings: 5

Heavy Atoms: 55

QED Weighted: 0.08

Np Likeness Score: -0.17

References

1. Low CM, Vinter JG..  (2008)  Rationalizing the activities of diverse cholecystokinin 2 receptor antagonists using molecular field points.,  51  (3): [PMID:18201065] [10.1021/jm070880t]

Source

Source(1):

• Scientific Literature