(R)-1-(4-(1-aminopropan-2-yl)phenyl)-2-hydroxy-4,9-dimethylphenanthridin-6(5H)-one

ID: ALA4452595

Chembl Id: CHEMBL4452595

PubChem CID: 155523141

Max Phase: Preclinical

Molecular Formula: C24H24N2O2

Molecular Weight: 372.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc2c(=O)[nH]c3c(C)cc(O)c(-c4ccc([C@@H](C)CN)cc4)c3c2c1

Standard InChI:  InChI=1S/C24H24N2O2/c1-13-4-9-18-19(10-13)22-21(17-7-5-16(6-8-17)15(3)12-25)20(27)11-14(2)23(22)26-24(18)28/h4-11,15,27H,12,25H2,1-3H3,(H,26,28)/t15-/m0/s1

Standard InChI Key:  RABYQTQIXKIMHR-HNNXBMFYSA-N

Alternative Forms

1. Parent:

   

   ALA4452595

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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: 372.47

Molecular Weight (Monoisotopic): 372.1838

AlogP: 4.73

#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: 9.07

CX Basic pKa: 9.89

CX LogP: 3.98

CX LogD: 2.72

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.45

Np Likeness Score: -0.02

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