ID: ALA3351016

Max Phase: Preclinical

Molecular Formula: C31H39N3O3

Molecular Weight: 501.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1CC2CCC1(C)C2(C)C)C(=O)NCCc1ccccc1

Standard InChI:  InChI=1S/C31H39N3O3/c1-29(2)23-14-16-30(29,3)26(18-23)37-28(36)34-31(4,19-22-20-33-25-13-9-8-12-24(22)25)27(35)32-17-15-21-10-6-5-7-11-21/h5-13,20,23,26,33H,14-19H2,1-4H3,(H,32,35)(H,34,36)/t23?,26-,30?,31?/m0/s1

Standard InChI Key:  HOPXIOKSBDTFLV-OEFLSOAVSA-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: 501.67

Molecular Weight (Monoisotopic): 501.2991

AlogP: 5.77

#Rotatable Bonds: 8

Polar Surface Area: 83.22

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.76

CX Basic pKa:

CX LogP: 5.99

CX LogD: 5.99

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.37

Np Likeness Score: 0.40

References

1. Higginbottom M, Kneen C, Ratcliffe GS..  (1992)  Rationally designed "dipeptoid" analogues of CCK. A Free-Wilson/Fujita-Ban analysis of some alpha-methyltryptophan derivatives as CCK-B antagonists.,  35  (9): [PMID:1578483] [10.1021/jm00087a011]

Source

Source(1):

• Scientific Literature