ID: ALA5192004

Max Phase: Preclinical

Molecular Formula: C23H19IN2O3

Molecular Weight: 498.32

Representations

Canonical SMILES:  CCOc1c(I)cc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc1OC

Standard InChI:  InChI=1S/C23H19IN2O3/c1-3-28-22-18(24)10-14(11-19(22)27-2)20-16-9-8-13-6-4-5-7-15(13)21(16)29-23(26)17(20)12-25/h4-11,20H,3,26H2,1-2H3

Standard InChI Key:  HPODNVFUMKOJKU-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 498.32

Molecular Weight (Monoisotopic): 498.0440

AlogP: 5.07

#Rotatable Bonds: 4

Polar Surface Area: 77.50

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 1.68

CX LogP: 4.99

CX LogD: 4.99

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.51

Np Likeness Score: -0.86

References

1. 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