ID: ALA3144563

Max Phase: Preclinical

Molecular Formula: C45H55N7O9

Molecular Weight: 837.98

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(/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/C45H55N7O9/c1-28-17-19-29(20-18-28)21-22-38(53)47-23-11-10-16-34(41(57)51-37(26-39(54)55)43(59)50-35(40(46)56)24-30-12-6-5-7-13-30)49-42(58)36(52-44(60)61-45(2,3)4)25-31-27-48-33-15-9-8-14-32(31)33/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)/b22-21-/t34-,35-,36-,37-/m0/s1

Standard InChI Key:  JKCRLBNQUWLIAN-CTPHWAPZSA-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: 837.98

Molecular Weight (Monoisotopic): 837.4061

AlogP: 3.57

#Rotatable Bonds: 21

Polar Surface Area: 250.91

Molecular Species: ACID

HBA: 8

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.06

CX Basic pKa:

CX LogP: 3.83

CX LogD: 0.70

Aromatic Rings: 4

Heavy Atoms: 61

QED Weighted: 0.05

Np Likeness Score: -0.15

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