SID24841447

ID: ALA1479103

Chembl Id: CHEMBL1479103

Cas Number: 17647-60-8

PubChem CID: 10603

Max Phase: Preclinical

Molecular Formula: C16H14O6

Molecular Weight: 302.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1cc2c(cc1O)C1c3ccc(O)c(O)c3OCC1(O)C2

Standard InChI:  InChI=1S/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,13,17-21H,5-6H2

Standard InChI Key:  WZUVPPKBWHMQCE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1479103

   HAEMATOXYLIN

Molecule Features

Natural Product: Yes

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

Calculated Properties

Molecular Weight: 302.28

Molecular Weight (Monoisotopic): 302.0790

AlogP: 1.32

#Rotatable Bonds: ┄

Polar Surface Area: 110.38

Molecular Species: NEUTRAL

HBA: 6

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.17

CX Basic pKa: ┄

CX LogP: 1.47

CX LogD: 1.47

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.47

Np Likeness Score: 2.20

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

4. PubChem BioAssay data set, 

5.  (2016)  Sos1 inhibitors for cancer treatment, 

6. Arora S, Joshi G, Chaturvedi A, Heuser M, Patil S, Kumar R..  (2022)  A Perspective on Medicinal Chemistry Approaches for Targeting Pyruvate Kinase M2.,  65  (2.0): [PMID:34726055] [10.1021/acs.jmedchem.1c00981]

Source

Source(3):

• Scientific Literature
• PubChem BioAssays
• Patent Bioactivity Data