ID: ALA3144560

Max Phase: Preclinical

Molecular Formula: C44H52N8O11

Molecular Weight: 868.94

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

Standard InChI:  InChI=1S/C44H52N8O11/c1-44(2,3)63-43(60)51-35(24-29-26-47-32-14-8-7-13-31(29)32)41(58)48-33(15-9-10-22-46-37(53)21-18-27-16-19-30(20-17-27)52(61)62)40(57)50-36(25-38(54)55)42(59)49-34(39(45)56)23-28-11-5-4-6-12-28/h4-8,11-14,16-21,26,33-36,47H,9-10,15,22-25H2,1-3H3,(H2,45,56)(H,46,53)(H,48,58)(H,49,59)(H,50,57)(H,51,60)(H,54,55)/b21-18-/t33-,34-,35-,36-/m0/s1

Standard InChI Key:  NQIRBLCAICHGDL-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: 868.94

Molecular Weight (Monoisotopic): 868.3756

AlogP: 3.17

#Rotatable Bonds: 22

Polar Surface Area: 294.05

Molecular Species: ACID

HBA: 10

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 19

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.06

CX Basic pKa:

CX LogP: 3.25

CX LogD: 0.13

Aromatic Rings: 4

Heavy Atoms: 63

QED Weighted: 0.02

Np Likeness Score: -0.26

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