(R)-1-(4-(1-(dimethylamino)propan-2-yl)phenyl)-2-hydroxy-4,8-dimethylphenanthridin-6(5H)-one

ID: ALA4585042

Chembl Id: CHEMBL4585042

PubChem CID: 155561880

Max Phase: Preclinical

Molecular Formula: C26H28N2O2

Molecular Weight: 400.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc2c(c1)c(=O)[nH]c1c(C)cc(O)c(-c3ccc([C@@H](C)CN(C)C)cc3)c12

Standard InChI:  InChI=1S/C26H28N2O2/c1-15-6-11-20-21(12-15)26(30)27-25-16(2)13-22(29)23(24(20)25)19-9-7-18(8-10-19)17(3)14-28(4)5/h6-13,17,29H,14H2,1-5H3,(H,27,30)/t17-/m0/s1

Standard InChI Key:  JVRAGJVXZWDTNJ-KRWDZBQOSA-N

Alternative Forms

1. Parent:

   

   ALA4585042

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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: 400.52

Molecular Weight (Monoisotopic): 400.2151

AlogP: 5.34

#Rotatable Bonds: 4

Polar Surface Area: 56.33

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.97

CX Basic pKa: 9.63

CX LogP: 4.94

CX LogD: 3.71

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.45

Np Likeness Score: -0.24

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