ID: ALA3586172

Max Phase: Preclinical

Molecular Formula: C21H26N3O6P

Molecular Weight: 447.43

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C21H26N3O6P/c1-4-28-31(27,29-5-2)18-11-15(30-23(18)3)12-24-20(25)16-8-6-7-13-9-14(22)10-17(19(13)16)21(24)26/h6-10,15,18H,4-5,11-12,22H2,1-3H3/t15-,18-/m1/s1

Standard InChI Key:  PKMGLHDTGOTPMT-CRAIPNDOSA-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: 447.43

Molecular Weight (Monoisotopic): 447.1559

AlogP: 3.25

#Rotatable Bonds: 7

Polar Surface Area: 111.40

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.76

CX LogP: 1.49

CX LogD: 1.49

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.39

Np Likeness Score: -0.18

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