(S)-methyl 2,6-bis((S)-2-((S)-2-((S)-2-amino-3-(4-hydroxyphenyl)propanamido)-3-hydroxypropanamido)-4-methylpentanamido)hexanoate

ID: ALA4576598

Chembl Id: CHEMBL4576598

PubChem CID: 155553864

Max Phase: Preclinical

Molecular Formula: C43H66N8O12

Molecular Weight: 887.04

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)[C@H](CCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1

Standard InChI:  InChI=1S/C43H66N8O12/c1-24(2)18-33(48-41(60)35(22-52)50-37(56)30(44)20-26-9-13-28(54)14-10-26)39(58)46-17-7-6-8-32(43(62)63-5)47-40(59)34(19-25(3)4)49-42(61)36(23-53)51-38(57)31(45)21-27-11-15-29(55)16-12-27/h9-16,24-25,30-36,52-55H,6-8,17-23,44-45H2,1-5H3,(H,46,58)(H,47,59)(H,48,60)(H,49,61)(H,50,56)(H,51,57)/t30-,31-,32-,33-,34-,35-,36-/m0/s1

Standard InChI Key:  KSQNXDZWTGKXIE-QJCLFNHPSA-N

Alternative Forms

1. Parent:

   

   ALA4576598

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 887.04

Molecular Weight (Monoisotopic): 886.4800

AlogP: -1.50

#Rotatable Bonds: 27

Polar Surface Area: 333.86

Molecular Species: NEUTRAL

HBA: 14

HBD: 12

#RO5 Violations: 3

HBA (Lipinski): 20

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.20

CX Basic pKa: 8.02

CX LogP: -0.94

CX LogD: -1.67

Aromatic Rings: 2

Heavy Atoms: 63

QED Weighted: 0.04

Np Likeness Score: 0.19

References

1. Zhang Z, Li Y, Wu H, Zhang X, Zhong D, Wu Y, Xu X, Yang J, Gu Z..  (2019)  Inhibitory Effects of Multivalent Polypeptides on the Proliferation and Metastasis of Breast Cancer Cells.,  10  (12): [PMID:31857837] [10.1021/acsmedchemlett.9b00339]

Source

Source(1):

• Scientific Literature