ID: ALA2382069

Max Phase: Preclinical

Molecular Formula: C24H30N4O5

Molecular Weight: 454.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)Oc1cccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(N)=O)c1

Standard InChI:  InChI=1S/C24H30N4O5/c1-16(29)33-19-11-7-10-18(15-19)23(31)28-21(14-17-8-3-2-4-9-17)24(32)27-20(22(26)30)12-5-6-13-25/h2-4,7-11,15,20-21H,5-6,12-14,25H2,1H3,(H2,26,30)(H,27,32)(H,28,31)/t20-,21-/m0/s1

Standard InChI Key:  HTKUTBOXGWCQOU-SFTDATJTSA-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: 454.53

Molecular Weight (Monoisotopic): 454.2216

AlogP: 1.05

#Rotatable Bonds: 12

Polar Surface Area: 153.61

Molecular Species: BASE

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.17

CX Basic pKa: 10.20

CX LogP: 0.79

CX LogD: -1.72

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.21

Np Likeness Score: -0.14

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