(R)-1-(4-(1-aminopropan-2-yl)phenyl)-7-fluoro-2-hydroxy-4-methylphenanthridin-6(5H)-one

ID: ALA4534841

Chembl Id: CHEMBL4534841

PubChem CID: 155549086

Max Phase: Preclinical

Molecular Formula: C23H21FN2O2

Molecular Weight: 376.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(O)c(-c2ccc([C@@H](C)CN)cc2)c2c1[nH]c(=O)c1c(F)cccc12

Standard InChI:  InChI=1S/C23H21FN2O2/c1-12-10-18(27)19(15-8-6-14(7-9-15)13(2)11-25)21-16-4-3-5-17(24)20(16)23(28)26-22(12)21/h3-10,13,27H,11,25H2,1-2H3,(H,26,28)/t13-/m0/s1

Standard InChI Key:  RSNXQLCFTDYTSU-ZDUSSCGKSA-N

Alternative Forms

1. Parent:

   

   ALA4534841

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 376.43

Molecular Weight (Monoisotopic): 376.1587

AlogP: 4.56

#Rotatable Bonds: 3

Polar Surface Area: 79.11

Molecular Species: BASE

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.06

CX Basic pKa: 9.89

CX LogP: 3.61

CX LogD: 2.36

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.46

Np Likeness Score: -0.20

References

1. Hu QF, Gao TT, Shi YJ, Lei Q, Liu ZH, Feng Q, Chen ZJ, Yu LT..  (2019)  Design, synthesis and biological evaluation of novel 1-phenyl phenanthridin-6(5H)-one derivatives as anti-tumor agents targeting TOPK.,  162  [PMID:30453248] [10.1016/j.ejmech.2018.11.007]

Source

Source(1):

• Scientific Literature