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

ID: ALA4436998

Chembl Id: CHEMBL4436998

PubChem CID: 155512128

Max Phase: Preclinical

Molecular Formula: C23H22N2O3

Molecular Weight: 374.44

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H22N2O3/c1-12-10-18(27)19(15-8-6-14(7-9-15)13(2)11-24)21-16-4-3-5-17(26)20(16)23(28)25-22(12)21/h3-10,13,26-27H,11,24H2,1-2H3,(H,25,28)/t13-/m0/s1

Standard InChI Key:  XRVJKVPGFCGDFZ-ZDUSSCGKSA-N

Alternative Forms

1. Parent:

   

   ALA4436998

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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: 374.44

Molecular Weight (Monoisotopic): 374.1630

AlogP: 4.13

#Rotatable Bonds: 3

Polar Surface Area: 99.34

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.73

CX Basic pKa: 9.90

CX LogP: 3.04

CX LogD: 2.75

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.41

Np Likeness Score: 0.25

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