ID: ALA3351059

Max Phase: Preclinical

Molecular Formula: C41H53N5O7

Molecular Weight: 727.90

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C41H53N5O7/c1-8-9-20-32(39(51)46(7)35(40(52)53-41(2,3)4)23-28-25-42-31-21-13-12-19-30(28)31)43-37(49)33(24-36(47)48)44-38(50)34(45(5)6)22-27-17-14-16-26-15-10-11-18-29(26)27/h10-19,21,25,32-35,42H,8-9,20,22-24H2,1-7H3,(H,43,49)(H,44,50)(H,47,48)/t32-,33-,34-,35-/m0/s1

Standard InChI Key:  JXEXTQCXQJHWAX-BBACVFHCSA-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: 727.90

Molecular Weight (Monoisotopic): 727.3945

AlogP: 4.84

#Rotatable Bonds: 17

Polar Surface Area: 161.14

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.34

CX Basic pKa: 7.39

CX LogP: 2.57

CX LogD: 2.33

Aromatic Rings: 4

Heavy Atoms: 53

QED Weighted: 0.11

Np Likeness Score: 0.13

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