ID: ALA5220367

Max Phase: Preclinical

Molecular Formula: C25H41N9O8

Molecular Weight: 595.66

Representations

Canonical SMILES:  N=C(N)NCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](C2CCCCC2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O

Standard InChI:  InChI=1S/C25H41N9O8/c26-21(39)14-8-9-17(35)31-15(7-4-10-29-25(27)28)22(40)30-12-18(36)32-16(11-19(37)38)23(41)34-20(24(42)33-14)13-5-2-1-3-6-13/h13-16,20H,1-12H2,(H2,26,39)(H,30,40)(H,31,35)(H,32,36)(H,33,42)(H,34,41)(H,37,38)(H4,27,28,29)/t14-,15-,16-,20-/m0/s1

Standard InChI Key:  JWLUUUDPTVFYQJ-ULMVMLMRSA-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: 595.66

Molecular Weight (Monoisotopic): 595.3078

AlogP: -3.36

#Rotatable Bonds: 8

Polar Surface Area: 287.79

Molecular Species: ZWITTERION

HBA: 8

HBD: 10

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.01

CX Basic pKa: 12.86

CX LogP: -5.85

CX LogD: -5.85

Aromatic Rings: 0

Heavy Atoms: 42

QED Weighted: 0.08

Np Likeness Score: 0.71

References

1. Tomassi S, D'Amore VM, Di Leva FS, Vannini A, Quilici G, Weinmüller M, Reichart F, Amato J, Romano B, Izzo AA, Di Maro S, Novellino E, Musco G, Gianni T, Kessler H, Marinelli L..  (2021)  Halting the Spread of Herpes Simplex Virus-1: The Discovery of an Effective Dual αvβ6/αvβ8 Integrin Ligand.,  64  (10.0): [PMID:33961417] [10.1021/acs.jmedchem.1c00533]

Source

Source(1):

• Scientific Literature