ID: ALA2424736

Max Phase: Preclinical

Molecular Formula: C20H16ClN3O4

Molecular Weight: 397.82

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1C(Cl)=C(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C(=O)c2ccccc21

Standard InChI:  InChI=1S/C20H16ClN3O4/c21-17-18(20(26)16-4-2-1-3-15(16)19(17)25)23-11-9-22(10-12-23)13-5-7-14(8-6-13)24(27)28/h1-8H,9-12H2

Standard InChI Key:  HKTMRQQAVNTTRC-UHFFFAOYSA-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: 397.82

Molecular Weight (Monoisotopic): 397.0829

AlogP: 3.25

#Rotatable Bonds: 3

Polar Surface Area: 83.76

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.29

CX LogP: 3.22

CX LogD: 3.22

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.58

Np Likeness Score: -0.94

References

1. Ibis C, Tuyun AF, Bahar H, Ayla SS, Stasevych MV, Musyanovych RY, Komarovska-Porokhnyavets O, Novikov V.  (2013)  Nucleophilic substitution reactions of 1,4-naphthoquinone and biologic properties of novel S-, S,S-, N-, and N,S-substituted 1,4-naphthoquinone derivatives,  [10.1007/s00044-013-0806-y]

Source

Source(1):

• Scientific Literature