(5S,8S,14S,17S,20S,23S)-23-acetamido-14,17-dibenzyl-5-carbamoyl-20-(2-carboxyethyl)-8-isobutyl-15-methyl-7,10,13,16,19,22-hexaoxo-2-thia-6,9,12,15,18,21-hexaazapentacosan-25-oic acid

ID: ALA3734940

Chembl Id: CHEMBL3734940

PubChem CID: 127035039

Max Phase: Preclinical

Molecular Formula: C43H60N8O12S

Molecular Weight: 913.06

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(N)=O

Standard InChI:  InChI=1S/C43H60N8O12S/c1-25(2)20-31(40(60)48-29(38(44)58)18-19-64-5)47-35(53)24-45-42(62)34(22-28-14-10-7-11-15-28)51(4)43(63)33(21-27-12-8-6-9-13-27)50-39(59)30(16-17-36(54)55)49-41(61)32(23-37(56)57)46-26(3)52/h6-15,25,29-34H,16-24H2,1-5H3,(H2,44,58)(H,45,62)(H,46,52)(H,47,53)(H,48,60)(H,49,61)(H,50,59)(H,54,55)(H,56,57)/t29-,30-,31-,32-,33-,34-/m0/s1

Standard InChI Key:  XANHBXZJPOVYEB-CVUOCSEZSA-N

Alternative Forms

1. Parent:

   

   ALA3734940

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 913.06

Molecular Weight (Monoisotopic): 912.4051

AlogP: -0.52

#Rotatable Bonds: 28

Polar Surface Area: 312.60

Molecular Species: ACID

HBA: 11

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 20

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.50

CX Basic pKa: ┄

CX LogP: -0.91

CX LogD: -7.34

Aromatic Rings: 2

Heavy Atoms: 64

QED Weighted: 0.05

Np Likeness Score: -0.08

References

1. Misu R, Yamamoto K, Yamada A, Noguchi T, Ohno H, Yamamura T, Okamura H, Matsuda F, Ohkura S, Oishi S, Fujii N.  (2015)  Structureactivity relationship study on senktide for development of novel potent neurokinin-3 receptor selective agonists,  6  (3): [10.1039/C4MD00514G]

Source

Source(1):

• Scientific Literature