ID: ALA3144543

Max Phase: Preclinical

Molecular Formula: C44H55N7O11

Molecular Weight: 857.96

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)CCc1ccc(O)c(O)c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

Standard InChI:  InChI=1S/C44H55N7O11/c1-44(2,3)62-43(61)51-33(23-28-25-47-30-14-8-7-13-29(28)30)41(59)48-31(15-9-10-20-46-37(54)19-17-27-16-18-35(52)36(53)22-27)40(58)50-34(24-38(55)56)42(60)49-32(39(45)57)21-26-11-5-4-6-12-26/h4-8,11-14,16,18,22,25,31-34,47,52-53H,9-10,15,17,19-21,23-24H2,1-3H3,(H2,45,57)(H,46,54)(H,48,59)(H,49,60)(H,50,58)(H,51,61)(H,55,56)/t31-,32-,33-,34-/m0/s1

Standard InChI Key:  ATJIPXCJJLCTNJ-CUPIEXAXSA-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: 857.96

Molecular Weight (Monoisotopic): 857.3960

AlogP: 2.59

#Rotatable Bonds: 22

Polar Surface Area: 291.37

Molecular Species: ACID

HBA: 10

HBD: 10

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.06

CX Basic pKa:

CX LogP: 2.63

CX LogD: -0.51

Aromatic Rings: 4

Heavy Atoms: 62

QED Weighted: 0.04

Np Likeness Score: -0.03

References

1. Shiosaki K, Lin CW, Kopecka H, Craig RA, Bianchi BR, Miller TR, Witte DG, Stashko M, Nadzan AM..  (1992)  Development of potent and selective CCK-A receptor agonists from Boc-CCK-4: tetrapeptides containing Lys(N epsilon)-amide residues.,  35  (11): [PMID:1375964] [10.1021/jm00089a010]

Source

Source(1):

• Scientific Literature