ID: ALA3144554

Max Phase: Preclinical

Molecular Formula: C45H55N7O10

Molecular Weight: 853.97

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(/C=C\C(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1

Standard InChI:  InChI=1S/C45H55N7O10/c1-45(2,3)62-44(60)52-36(25-30-27-48-33-15-9-8-14-32(30)33)42(58)49-34(16-10-11-23-47-38(53)22-19-28-17-20-31(61-4)21-18-28)41(57)51-37(26-39(54)55)43(59)50-35(40(46)56)24-29-12-6-5-7-13-29/h5-9,12-15,17-22,27,34-37,48H,10-11,16,23-26H2,1-4H3,(H2,46,56)(H,47,53)(H,49,58)(H,50,59)(H,51,57)(H,52,60)(H,54,55)/b22-19-/t34-,35-,36-,37-/m0/s1

Standard InChI Key:  AKIICXBOQMFQJH-ZOPRMEKGSA-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: 853.97

Molecular Weight (Monoisotopic): 853.4010

AlogP: 3.27

#Rotatable Bonds: 22

Polar Surface Area: 260.14

Molecular Species: ACID

HBA: 9

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.06

CX Basic pKa:

CX LogP: 3.16

CX LogD: 0.03

Aromatic Rings: 4

Heavy Atoms: 62

QED Weighted: 0.04

Np Likeness Score: -0.11

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