ID: ALA1790424

Max Phase: Preclinical

Molecular Formula: C44H68N8O10

Molecular Weight: 869.07

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@@H](C)[C@H](N)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](CN[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C)[C@H](C)CC)Cc1ccccc1)[C@H](C)O

Standard InChI:  InChI=1S/C44H68N8O10/c1-9-25(5)35(45)40(57)52-38(28(8)53)41(58)47-23-34(55)49-31(20-29-14-12-11-13-15-29)22-46-33(21-30-16-18-32(54)19-17-30)39(56)51-37(26(6)10-2)43(60)50-36(24(3)4)42(59)48-27(7)44(61)62/h11-19,24-28,31,33,35-38,46,53-54H,9-10,20-23,45H2,1-8H3,(H,47,58)(H,48,59)(H,49,55)(H,50,60)(H,51,56)(H,52,57)(H,61,62)/t25-,26-,27+,28+,31+,33+,35+,36+,37+,38+/m1/s1

Standard InChI Key:  WHGZDHCOCFIDPH-NVHPPKOMSA-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: 869.07

Molecular Weight (Monoisotopic): 868.5058

AlogP: 0.24

#Rotatable Bonds: 26

Polar Surface Area: 290.41

Molecular Species: ZWITTERION

HBA: 11

HBD: 11

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.77

CX Basic pKa: 9.53

CX LogP: -0.99

CX LogD: -1.19

Aromatic Rings: 2

Heavy Atoms: 62

QED Weighted: 0.06

Np Likeness Score: 0.05

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