ID: ALA3623602

Max Phase: Preclinical

Molecular Formula: C21H18N2O2

Molecular Weight: 330.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(C1CC1)N1CCc2c1ccc1[nH]c(-c3ccccc3)cc(=O)c21

Standard InChI:  InChI=1S/C21H18N2O2/c24-19-12-17(13-4-2-1-3-5-13)22-16-8-9-18-15(20(16)19)10-11-23(18)21(25)14-6-7-14/h1-5,8-9,12,14H,6-7,10-11H2,(H,22,24)

Standard InChI Key:  WBRJTHUHTGBQOY-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 330.39

Molecular Weight (Monoisotopic): 330.1368

AlogP: 3.49

#Rotatable Bonds: 2

Polar Surface Area: 53.17

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.17

CX LogD: 3.17

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.78

Np Likeness Score: -0.61

References

1. Carta D, Bortolozzi R, Hamel E, Basso G, Moro S, Viola G, Ferlin MG..  (2015)  Novel 3-Substituted 7-Phenylpyrrolo[3,2-f]quinolin-9(6H)-ones as Single Entities with Multitarget Antiproliferative Activity.,  58  (20): [PMID:26418966] [10.1021/acs.jmedchem.5b00805]

Source

Source(1):

• Scientific Literature