ID: ALA4799598

Max Phase: Preclinical

Molecular Formula: C36H49N11O12

Molecular Weight: 827.85

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CCNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O

Standard InChI:  InChI=1S/C36H49N11O12/c1-3-16(2)30-36(59)46-23(13-27(39)50)34(57)44-22(12-26(38)49)33(56)43-21(11-25(37)48)31(54)40-9-8-28(51)42-20(10-17-15-41-19-7-5-4-6-18(17)19)32(55)45-24(14-29(52)53)35(58)47-30/h4-7,15-16,20-24,30,41H,3,8-14H2,1-2H3,(H2,37,48)(H2,38,49)(H2,39,50)(H,40,54)(H,42,51)(H,43,56)(H,44,57)(H,45,55)(H,46,59)(H,47,58)(H,52,53)/t16-,20-,21-,22-,23-,24-,30-/m0/s1

Standard InChI Key:  JIDUZMAPSWLXNK-ONRVRZRNSA-N

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

Properties

Molecular Weight: 827.85

Molecular Weight (Monoisotopic): 827.3562

AlogP: -4.71

#Rotatable Bonds: 12

Polar Surface Area: 386.06

Molecular Species: ZWITTERION

HBA: 11

HBD: 12

#RO5 Violations: 3

HBA (Lipinski): 23

HBD (Lipinski): 15

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.20

CX Basic pKa: 19.43

CX LogP: -5.99

CX LogD: -9.02

Aromatic Rings: 2

Heavy Atoms: 59

QED Weighted: 0.10

Np Likeness Score: 0.71

References

1. Babu Reddiar S,Al-Wassiti H,Pouton CW,Nowell CJ,Matthews MA,Rahman A,Barlow N,Norton RS.  (2021)  Assessing the cellular toxicity of peptide inhibitors of intracellular protein-protein interactions by microinjection.,  29  [PMID:33310547] [10.1016/j.bmc.2020.115906]

Source

Source(1):

• Scientific Literature