ID: ALA3586169

Max Phase: Preclinical

Molecular Formula: C23H28N3O7P

Molecular Weight: 489.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOP(=O)(OCC)[C@@H]1C[C@@H](CN2C(=O)c3cccc4cc(NC(C)=O)cc(c34)C2=O)ON1C

Standard InChI:  InChI=1S/C23H28N3O7P/c1-5-31-34(30,32-6-2)20-12-17(33-25(20)4)13-26-22(28)18-9-7-8-15-10-16(24-14(3)27)11-19(21(15)18)23(26)29/h7-11,17,20H,5-6,12-13H2,1-4H3,(H,24,27)/t17-,20+/m0/s1

Standard InChI Key:  VLZXYAAFBWJFCV-FXAWDEMLSA-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: 489.47

Molecular Weight (Monoisotopic): 489.1665

AlogP: 3.62

#Rotatable Bonds: 8

Polar Surface Area: 114.48

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.85

CX Basic pKa:

CX LogP: 1.60

CX LogD: 1.60

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.44

Np Likeness Score: -0.52

References

1. Kokosza K, Andrei G, Schols D, Snoeck R, Piotrowska DG..  (2015)  Design, antiviral and cytostatic properties of isoxazolidine-containing amonafide analogues.,  23  (13): [PMID:26001344] [10.1016/j.bmc.2015.04.079]

Source

Source(1):

• Scientific Literature