ID: ALA2171777

Max Phase: Preclinical

Molecular Formula: C19H16FN3O2

Molecular Weight: 337.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1c2ccc(F)cc2C(=O)N2CCc3c([nH]c4ccc(O)cc34)[C@H]21

Standard InChI:  InChI=1S/C19H16FN3O2/c1-22-16-5-2-10(20)8-14(16)19(25)23-7-6-12-13-9-11(24)3-4-15(13)21-17(12)18(22)23/h2-5,8-9,18,21,24H,6-7H2,1H3/t18-/m0/s1

Standard InChI Key:  PLPWVVCBUWODOH-SFHVURJKSA-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: 337.35

Molecular Weight (Monoisotopic): 337.1227

AlogP: 3.16

#Rotatable Bonds: 0

Polar Surface Area: 59.57

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.55

CX Basic pKa:

CX LogP: 3.16

CX LogD: 3.15

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.66

Np Likeness Score: 0.12

References

1. Dong G, Wang S, Miao Z, Yao J, Zhang Y, Guo Z, Zhang W, Sheng C..  (2012)  New tricks for an old natural product: discovery of highly potent evodiamine derivatives as novel antitumor agents by systemic structure-activity relationship analysis and biological evaluations.,  55  (17): [PMID:22867019] [10.1021/jm300605m]

Source

Source(1):

• Scientific Literature