C0154309

ID: ALA4513667

Chembl Id: CHEMBL4513667

Cas Number: 144464-54-0

PubChem CID: 3724391

Max Phase: Preclinical

Molecular Formula: C21H16N2O

Molecular Weight: 312.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc1

Standard InChI:  InChI=1S/C21H16N2O/c1-13-6-8-15(9-7-13)19-17-11-10-14-4-2-3-5-16(14)20(17)24-21(23)18(19)12-22/h2-11,19H,23H2,1H3

Standard InChI Key:  VOWWIDJXXXPMDR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4513667

   2-amino-4-(4-methylphenyl)-4H-benzo[h]chromene-3-carbonitrile

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: 312.37

Molecular Weight (Monoisotopic): 312.1263

AlogP: 4.37

#Rotatable Bonds: 1

Polar Surface Area: 59.04

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.68

CX LogP: 4.54

CX LogD: 4.54

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.73

Np Likeness Score: -0.95

References

1. Johannes Zuegg, Alysha Elliott, Maite Amado, Emma Cowie, Ali Hinton, Geraldine Kaeslin, Angela Kavanagh, Anne Kunert, Gabriell Lowe, Soumya Ramu, Janet Reid, Robin Trauer, Mathilde Desselle, Ruth Neale, Karl Hansford, Mark Blascovich, Matthew Cooper. CO-ADD screening of IQOG CSIS (Spain) compounds,  [10.6019/CHEMBL4513135]

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(2):

• Scientific Literature
• CO-ADD antimicrobial screening data