ID: ALA4441682

Max Phase: Preclinical

Molecular Formula: C21H16N2OS

Molecular Weight: 344.44

Molecule Type: Unknown

Representations

Canonical SMILES:  CSc1ccc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc1

Standard InChI:  InChI=1S/C21H16N2OS/c1-25-15-9-6-14(7-10-15)19-17-11-8-13-4-2-3-5-16(13)20(17)24-21(23)18(19)12-22/h2-11,19H,23H2,1H3

Standard InChI Key:  FJWOJCWFIRKDRZ-UHFFFAOYSA-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: 344.44

Molecular Weight (Monoisotopic): 344.0983

AlogP: 4.78

#Rotatable Bonds: 2

Polar Surface Area: 59.04

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.68

CX LogP: 4.65

CX LogD: 4.65

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.68

Np Likeness Score: -1.12

References

1. Schmitt F, Gold M, Rothemund M, Andronache I, Biersack B, Schobert R, Mueller T..  (2019)  New naphthopyran analogues of LY290181 as potential tumor vascular-disrupting agents.,  163  [PMID:30503940] [10.1016/j.ejmech.2018.11.055]

2. Köhler LHF, Reich S, Yusenko M, Klempnauer KH, Shaikh AH, Ahmed K, Begemann G, Schobert R, Biersack B..  (2022)  A New Naphthopyran Derivative Combines c-Myb Inhibition, Microtubule-Targeting Effects, and Antiangiogenic Properties.,  13  (11.0): [PMID:36385941] [10.1021/acsmedchemlett.2c00403]

Source

Source(1):

• Scientific Literature