ID: ALA2382088

Max Phase: Preclinical

Molecular Formula: C39H51N5O7

Molecular Weight: 701.87

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cccc(C)c1C(=O)OCC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1

Standard InChI:  InChI=1S/C39H51N5O7/c1-27-14-13-15-28(2)35(27)38(48)50-26-34(45)31(20-9-11-22-40)42-37(47)33(24-29-16-5-3-6-17-29)43-36(46)32(21-10-12-23-41)44-39(49)51-25-30-18-7-4-8-19-30/h3-8,13-19,31-33H,9-12,20-26,40-41H2,1-2H3,(H,42,47)(H,43,46)(H,44,49)/t31-,32-,33-/m0/s1

Standard InChI Key:  WOHHPZGIVAEXCY-ZDCRTTOTSA-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: 701.87

Molecular Weight (Monoisotopic): 701.3788

AlogP: 3.79

#Rotatable Bonds: 21

Polar Surface Area: 191.94

Molecular Species: BASE

HBA: 9

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.12

CX Basic pKa: 10.41

CX LogP: 4.94

CX LogD: -0.13

Aromatic Rings: 3

Heavy Atoms: 51

QED Weighted: 0.08

Np Likeness Score: -0.09

References

1. Torkar A, Lenarčič B, Lah T, Dive V, Devel L..  (2013)  Identification of new peptide amides as selective cathepsin L inhibitors: the first step towards selective irreversible inhibitors?,  23  (10): [PMID:23562595] [10.1016/j.bmcl.2013.03.041]

Source

Source(1):

• Scientific Literature