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

ID: ALA4452726

Chembl Id: CHEMBL4452726

PubChem CID: 155523265

Max Phase: Preclinical

Molecular Formula: C23H22N2O2

Molecular Weight: 358.44

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H22N2O2/c1-12-4-9-17-18(10-12)21-20(16-7-5-15(6-8-16)14(3)24)19(26)11-13(2)22(21)25-23(17)27/h4-11,14,26H,24H2,1-3H3,(H,25,27)/t14-/m1/s1

Standard InChI Key:  ZIFFLWUKZRSOOA-CQSZACIVSA-N

Alternative Forms

1. Parent:

   

   ALA4452726

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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: 358.44

Molecular Weight (Monoisotopic): 358.1681

AlogP: 4.69

#Rotatable Bonds: 2

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: 8.97

CX Basic pKa: 9.66

CX LogP: 3.91

CX LogD: 2.70

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.45

Np Likeness Score: -0.11

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