ID: ALA3142755

Max Phase: Preclinical

Molecular Formula: C32H38N6O7

Molecular Weight: 618.69

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N1CC(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O

Standard InChI:  InChI=1S/C32H38N6O7/c1-18(2)12-26(38-17-27(39)35-25(32(38)45)14-20-16-34-22-11-7-6-10-21(20)22)31(44)37-24(15-28(40)41)30(43)36-23(29(33)42)13-19-8-4-3-5-9-19/h3-11,16,18,23-26,34H,12-15,17H2,1-2H3,(H2,33,42)(H,35,39)(H,36,43)(H,37,44)(H,40,41)/t23-,24-,25+,26-/m0/s1

Standard InChI Key:  GHTPYYUCGWNRAW-SSUZURRFSA-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: 618.69

Molecular Weight (Monoisotopic): 618.2802

AlogP: 0.62

#Rotatable Bonds: 14

Polar Surface Area: 203.79

Molecular Species: ACID

HBA: 6

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.09

CX Basic pKa:

CX LogP: 0.77

CX LogD: -2.33

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.15

Np Likeness Score: 0.19

References

1. Semple G, Ryder H, Kendrick DA, Batt AR, Mathews E, Rooker DP, Szelke M, Nishida A, Miyata K.  (1996)  Identification and biological activity of novel peptidomimetic gastrin/CCK-B receptor agonists,  6  (24): [10.1016/S0960-894X(96)00546-X]

Source

Source(1):

• Scientific Literature