ID: ALA290142

Max Phase: Preclinical

Molecular Formula: C43H53N7O9S

Molecular Weight: 844.00

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C(=O)[C@H](CCCCNC(=O)/C=C/c1cccs1)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

Standard InChI:  InChI=1S/C43H53N7O9S/c1-43(2,3)59-42(58)49-34(24-28-26-46-31-17-9-8-16-30(28)31)39(55)47-32(18-10-11-21-45-36(51)20-19-29-15-12-22-60-29)41(57)50(4)35(25-37(52)53)40(56)48-33(38(44)54)23-27-13-6-5-7-14-27/h5-9,12-17,19-20,22,26,32-35,46H,10-11,18,21,23-25H2,1-4H3,(H2,44,54)(H,45,51)(H,47,55)(H,48,56)(H,49,58)(H,52,53)/b20-19+/t32-,33-,34?,35-/m0/s1

Standard InChI Key:  PFDXGRUVVNQAQW-AAYKEFHDSA-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: 844.00

Molecular Weight (Monoisotopic): 843.3625

AlogP: 3.66

#Rotatable Bonds: 21

Polar Surface Area: 242.12

Molecular Species: ACID

HBA: 9

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.10

CX Basic pKa:

CX LogP: 3.45

CX LogD: 0.35

Aromatic Rings: 4

Heavy Atoms: 60

QED Weighted: 0.05

Np Likeness Score: -0.42

References

1. Bennett MJ, Nikkel AL, Bianchi BR, Miller TR, Bednarz L, Witte DG, Stashko M, Wang SS, Gore PA, Asin KE..  (1994)  CCK-A-selective tetrapeptides containing lys(N epsilon)-amide residues: favorable in vivo and in vitro effects of N-methylation at the aspartyl residue.,  37  (11): [PMID:8201591] [10.1021/jm00037a006]

Source

Source(1):

• Scientific Literature