2-(6-Benzylamino-9-methyl-9H-purin-2-ylamino)-ethanol

ID: ALA280074

Chembl Id: CHEMBL280074

Cas Number: 101622-51-9

PubChem CID: 4592

Product Number: O132090

Max Phase: Preclinical

Molecular Formula: C15H18N6O

Molecular Weight: 298.35

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Olomoucine | Olomucine | olomoucine|101622-51-9|Olomucine|4erk|2-(2-Hydroxyethylamino)-6-benzylamino-9-methylpurine|6-(Benzylamino)-2-(2-hydroxyethylamino)-9-methylpurine|NSC-666096|2-((6-(Benzylamino)-9-methyl-9H-purin-2-yl)amino)ethanol|2-{[6-(benzylamino)-9-methyl-9h-purin-2-yl]amino}ethanol|MFCD00189360|Ethanol, 2-[[9-methyl-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-|2-(2-Hydroxyethylamino)-6-(benzylamino)-9-methylpurine|6A839B2HYS|CHEMBL280074|2-(Hydroxyethylamino)-6-benzylamino-9-methylShow More⌵

Canonical SMILES:  Cn1cnc2c(NCc3ccccc3)nc(NCCO)nc21

Standard InChI:  InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)

Standard InChI Key:  GTVPOLSIJWJJNY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA280074

   OLOMOUCINE

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: 298.35

Molecular Weight (Monoisotopic): 298.1542

AlogP: 1.38

#Rotatable Bonds: 6

Polar Surface Area: 87.89

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.31

CX LogP: 1.18

CX LogD: 1.18

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.64

Np Likeness Score: -0.95

References

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Source

Source(4):

• Scientific Literature
• PubChem BioAssays
• SARS-CoV-2 Screening Data 2020-21
• Fraunhofer HDAC6