ID: ALA3144566

Max Phase: Preclinical

Molecular Formula: C44H55N7O13S

Molecular Weight: 922.03

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(OS(=O)(=O)O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

Standard InChI:  InChI=1S/C44H55N7O13S/c1-44(2,3)63-43(59)51-35(24-29-26-47-32-14-8-7-13-31(29)32)41(57)48-33(15-9-10-22-46-37(52)21-18-27-16-19-30(20-17-27)64-65(60,61)62)40(56)50-36(25-38(53)54)42(58)49-34(39(45)55)23-28-11-5-4-6-12-28/h4-8,11-14,16-17,19-20,26,33-36,47H,9-10,15,18,21-25H2,1-3H3,(H2,45,55)(H,46,52)(H,48,57)(H,49,58)(H,50,56)(H,51,59)(H,53,54)(H,60,61,62)/t33-,34-,35-,36-/m0/s1

Standard InChI Key:  BQVCVSOFZLBWOX-ZYADHFCISA-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: 922.03

Molecular Weight (Monoisotopic): 921.3579

AlogP: 2.36

#Rotatable Bonds: 24

Polar Surface Area: 314.51

Molecular Species: ACID

HBA: 11

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 20

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: -2.16

CX Basic pKa:

CX LogP: 2.45

CX LogD: -3.05

Aromatic Rings: 4

Heavy Atoms: 65

QED Weighted: 0.04

Np Likeness Score: -0.09

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