ID: ALA290034

Max Phase: Preclinical

Molecular Formula: C44H55N7O9S

Molecular Weight: 858.03

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)[C@@H](Cc1ccccc1)C(N)=O

Standard InChI:  InChI=1S/C44H55N7O9S/c1-44(2,3)60-43(59)49-34(25-29-27-47-32-18-10-9-17-31(29)32)40(56)48-33(19-11-12-22-46-37(52)21-20-30-16-13-23-61-30)41(57)51(5)36(26-38(53)54)42(58)50(4)35(39(45)55)24-28-14-7-6-8-15-28/h6-10,13-18,20-21,23,27,33-36,47H,11-12,19,22,24-26H2,1-5H3,(H2,45,55)(H,46,52)(H,48,56)(H,49,59)(H,53,54)/b21-20+/t33-,34?,35-,36-/m0/s1

Standard InChI Key:  YRULVPAVSSLIEL-MMUNOSDDSA-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: 858.03

Molecular Weight (Monoisotopic): 857.3782

AlogP: 4.01

#Rotatable Bonds: 21

Polar Surface Area: 233.33

Molecular Species: ACID

HBA: 9

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.14

CX Basic pKa:

CX LogP: 3.67

CX LogD: 0.60

Aromatic Rings: 4

Heavy Atoms: 61

QED Weighted: 0.05

Np Likeness Score: -0.31

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