3'-Hydroxy-volkensiflavon

ID: ALA4164543

Chembl Id: CHEMBL4164543

PubChem CID: 145958807

Max Phase: Preclinical

Molecular Formula: C31H22O11

Molecular Weight: 570.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(O)c([C@@H]2C(=O)c3c(O)cc(O)cc3O[C@H]2c2ccc(O)c(O)c2)c2oc(-c3ccc(O)cc3)cc(=O)c12

Standard InChI:  InChI=1S/C31H22O11/c1-40-23-12-21(38)27(31-26(23)20(37)11-22(41-31)13-2-5-15(32)6-3-13)28-29(39)25-19(36)9-16(33)10-24(25)42-30(28)14-4-7-17(34)18(35)8-14/h2-12,28,30,32-36,38H,1H3/t28-,30+/m1/s1

Standard InChI Key:  MXNPOOYVRZJQPJ-DGPALRBDSA-N

Alternative Forms

1. Parent:

   

   ALA4164543

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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: 570.51

Molecular Weight (Monoisotopic): 570.1162

AlogP: 4.80

#Rotatable Bonds: 4

Polar Surface Area: 187.12

Molecular Species: ACID

HBA: 11

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 6.28

CX Basic pKa: ┄

CX LogP: 4.44

CX LogD: 3.18

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.16

Np Likeness Score: 1.77

References

1. Niu W, Wu P, Chen F, Wang J, Shang X, Xu C..  (2017)  Discovery of selective cystathionine β-synthase inhibitors by high-throughput screening with a fluorescent thiol probe.,  8  (1): [PMID:30108705] [10.1039/C6MD00493H]

Source

Source(1):

• Scientific Literature