methyl 4,5,7,12-tetrahydroxy-2(methylethyl)-6,11-dioxonaphthacenecarboxylate

ID: ALA225916

Chembl Id: CHEMBL225916

PubChem CID: 137628966

Max Phase: Preclinical

Molecular Formula: C23H18O8

Molecular Weight: 422.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)c1c(C(C)C)cc(O)c2c(O)c3c(c(O)c12)C(=O)c1cccc(O)c1C3=O

Standard InChI:  InChI=1S/C23H18O8/c1-8(2)10-7-12(25)15-16(14(10)23(30)31-3)22(29)17-18(21(15)28)20(27)13-9(19(17)26)5-4-6-11(13)24/h4-8,24-25,28-29H,1-3H3

Standard InChI Key:  HTVOGBPALREQDG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA225916

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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

Calculated Properties

Molecular Weight: 422.39

Molecular Weight (Monoisotopic): 422.1002

AlogP: 3.35

#Rotatable Bonds: 2

Polar Surface Area: 141.36

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.01

CX Basic pKa: ┄

CX LogP: 5.89

CX LogD: 5.24

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.28

Np Likeness Score: 0.94

References

1. Käpylä J, Pentikäinen OT, Nyrönen T, Nissinen L, Lassander S, Jokinen J, Lahti M, Marjamäki A, Johnson MS, Heino J..  (2007)  Small molecule designed to target metal binding site in the alpha2I domain inhibits integrin function.,  50  (11): [PMID:17447751] [10.1021/jm070063t]

Source

Source(1):

• Scientific Literature