ID: ALA3351061

Max Phase: Preclinical

Molecular Formula: C42H47N5O7

Molecular Weight: 733.87

Molecule Type: Protein

Representations

Canonical SMILES:  CN(C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1cccc2ccccc12)[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC(C)(C)C

Standard InChI:  InChI=1S/C42H47N5O7/c1-42(2,3)54-41(53)36(23-29-25-44-33-20-11-10-19-31(29)33)47(4)40(52)35(21-26-13-6-5-7-14-26)46-39(51)34(24-37(48)49)45-38(50)32(43)22-28-17-12-16-27-15-8-9-18-30(27)28/h5-20,25,32,34-36,44H,21-24,43H2,1-4H3,(H,45,50)(H,46,51)(H,48,49)/t32-,34-,35-,36-/m0/s1

Standard InChI Key:  KGDWORXKGDLQGS-ZYXDSXQBSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 733.87

Molecular Weight (Monoisotopic): 733.3475

AlogP: 4.29

#Rotatable Bonds: 15

Polar Surface Area: 183.92

Molecular Species: ACID

HBA: 7

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.24

CX Basic pKa: 7.68

CX LogP: 2.39

CX LogD: 2.23

Aromatic Rings: 5

Heavy Atoms: 54

QED Weighted: 0.10

Np Likeness Score: 0.04

References

1. Corringer PJ, Weng JH, Ducos B, Durieux C, Boudeau P, Bohme A, Roques BP..  (1993)  CCK-B agonist or antagonist activities of structurally hindered and peptidase-resistant Boc-CCK4 derivatives.,  36  (1): [PMID:8421283] [10.1021/jm00053a022]

Source

Source(1):

• Scientific Literature