ID: ALA3351060

Max Phase: Preclinical

Molecular Formula: C41H45N5O7

Molecular Weight: 719.84

Molecule Type: Protein

Representations

Canonical SMILES:  CN(C(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1cccc2ccccc12)c1ccccc1)[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC(C)(C)C

Standard InChI:  InChI=1S/C41H45N5O7/c1-41(2,3)53-40(52)34(22-28-24-43-32-20-11-10-19-30(28)32)46(4)39(51)36(26-14-6-5-7-15-26)45-38(50)33(23-35(47)48)44-37(49)31(42)21-27-17-12-16-25-13-8-9-18-29(25)27/h5-20,24,31,33-34,36,43H,21-23,42H2,1-4H3,(H,44,49)(H,45,50)(H,47,48)/t31-,33-,34-,36-/m0/s1

Standard InChI Key:  VCCUXXJETKGDOG-OMPCMIHXSA-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: 719.84

Molecular Weight (Monoisotopic): 719.3319

AlogP: 4.42

#Rotatable Bonds: 14

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: 2.10

CX LogD: 1.94

Aromatic Rings: 5

Heavy Atoms: 53

QED Weighted: 0.10

Np Likeness Score: -0.03

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