ID: ALA3144552

Max Phase: Preclinical

Molecular Formula: C45H52F3N7O9

Molecular Weight: 891.95

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

Standard InChI:  InChI=1S/C45H52F3N7O9/c1-44(2,3)64-43(63)55-35(24-29-26-51-32-14-8-7-13-31(29)32)41(61)52-33(15-9-10-22-50-37(56)21-18-27-16-19-30(20-17-27)45(46,47)48)40(60)54-36(25-38(57)58)42(62)53-34(39(49)59)23-28-11-5-4-6-12-28/h4-8,11-14,16-21,26,33-36,51H,9-10,15,22-25H2,1-3H3,(H2,49,59)(H,50,56)(H,52,61)(H,53,62)(H,54,60)(H,55,63)(H,57,58)/b21-18-/t33-,34-,35-,36-/m0/s1

Standard InChI Key:  QDPAGJFIFTZCCI-HQJAZGTDSA-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: 891.95

Molecular Weight (Monoisotopic): 891.3779

AlogP: 4.28

#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: 4.19

CX LogD: 1.07

Aromatic Rings: 4

Heavy Atoms: 64

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