ID: ALA5275144

Max Phase: Preclinical

Molecular Formula: C16H28N8O3

Molecular Weight: 380.45

Representations

Canonical SMILES:  N=C(N)NCCC[C@@H](C=O)NC(=O)[C@H](CCCCN)NC(=O)c1ncc[nH]1

Standard InChI:  InChI=1S/C16H28N8O3/c17-6-2-1-5-12(24-15(27)13-20-8-9-21-13)14(26)23-11(10-25)4-3-7-22-16(18)19/h8-12H,1-7,17H2,(H,20,21)(H,23,26)(H,24,27)(H4,18,19,22)/t11-,12-/m0/s1

Standard InChI Key:  ABABZXRMQLDWSA-RYUDHWBXSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 380.45

Molecular Weight (Monoisotopic): 380.2284

AlogP: -1.42

#Rotatable Bonds: 13

Polar Surface Area: 191.87

Molecular Species: BASE

HBA: 6

HBD: 7

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.62

CX Basic pKa: 12.02

CX LogP: -3.17

CX LogD: -7.27

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.09

Np Likeness Score: 0.43

References

1. Voss S, Nitsche C..  (2021)  Targeting the protease of West Nile virus.,  12  (8.0): [PMID:34458734] [10.1039/D1MD00080B]

Source

Source(1):

• Scientific Literature