ID: ALA3144550

Max Phase: Preclinical

Molecular Formula: C44H51Cl2N7O9

Molecular Weight: 892.84

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)/C=C\c1ccc(Cl)c(Cl)c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

Standard InChI:  InChI=1S/C44H51Cl2N7O9/c1-44(2,3)62-43(61)53-35(23-28-25-49-32-14-8-7-13-29(28)32)41(59)50-33(15-9-10-20-48-37(54)19-17-27-16-18-30(45)31(46)21-27)40(58)52-36(24-38(55)56)42(60)51-34(39(47)57)22-26-11-5-4-6-12-26/h4-8,11-14,16-19,21,25,33-36,49H,9-10,15,20,22-24H2,1-3H3,(H2,47,57)(H,48,54)(H,50,59)(H,51,60)(H,52,58)(H,53,61)(H,55,56)/b19-17-/t33-,34-,35-,36-/m0/s1

Standard InChI Key:  NFKVCYCVSZPFPC-ZMQUUFOHSA-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: 892.84

Molecular Weight (Monoisotopic): 891.3125

AlogP: 4.57

#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: 4.52

CX LogD: 1.40

Aromatic Rings: 4

Heavy Atoms: 62

QED Weighted: 0.04

Np Likeness Score: -0.24

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