ID: ALA4573944

Max Phase: Preclinical

Molecular Formula: C25H26N2O2

Molecular Weight: 386.50

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C25H26N2O2/c1-14-6-11-19-20(12-14)25(29)26-24-15(2)13-21(28)22(23(19)24)18-9-7-17(8-10-18)16(3)27(4)5/h6-13,16,28H,1-5H3,(H,26,29)/t16-/m1/s1

Standard InChI Key:  NHJDVNUQBCIRCJ-MRXNPFEDSA-N

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

Properties

Molecular Weight: 386.50

Molecular Weight (Monoisotopic): 386.1994

AlogP: 5.29

#Rotatable Bonds: 3

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: 9.40

CX Basic pKa: 8.78

CX LogP: 4.94

CX LogD: 3.84

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.47

Np Likeness Score: -0.14

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