ID: ALA1790423

Max Phase: Preclinical

Molecular Formula: C49H76N8O7

Molecular Weight: 889.20

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)C1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CC1CCCCC1)C(=O)O

Standard InChI:  InChI=1S/C49H76N8O7/c1-5-33(4)43(47(61)54-40(49(63)64)30-36-22-13-8-14-23-36)56-44(58)39(29-35-20-11-7-12-21-35)52-31-37(28-34-18-9-6-10-19-34)53-46(60)42(32(2)3)55-45(59)41-25-17-27-57(41)48(62)38(51)24-15-16-26-50/h6-7,9-12,18-21,32-33,36-43,52H,5,8,13-17,22-31,50-51H2,1-4H3,(H,53,60)(H,54,61)(H,55,59)(H,56,58)(H,63,64)/t33-,37+,38+,39+,40+,41?,42+,43+/m1/s1

Standard InChI Key:  WXQMHSZOOUNWNY-CQHZFLLRSA-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: 889.20

Molecular Weight (Monoisotopic): 888.5837

AlogP: 3.57

#Rotatable Bonds: 26

Polar Surface Area: 238.08

Molecular Species: ZWITTERION

HBA: 9

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.10

CX Basic pKa: 10.20

CX LogP: 2.22

CX LogD: 0.93

Aromatic Rings: 2

Heavy Atoms: 64

QED Weighted: 0.06

Np Likeness Score: 0.10

References

1. St Hilaire PM, Alves LC, Herrera F, Renil M, Sanderson SJ, Mottram JC, Coombs GH, Juliano MA, Juliano L, Arevalo J, Meldal M..  (2002)  Solid-phase library synthesis, screening, and selection of tight-binding reduced peptide bond inhibitors of a recombinant Leishmania mexicana cysteine protease B.,  45  (10): [PMID:11985465] [10.1021/jm0110901]

Source

Source(1):

• Scientific Literature