(2,4-Dihydroxy-5-isopropylphenyl)(2-(2-methoxyethoxy)-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl)methanone

ID: ALA4797602

Chembl Id: CHEMBL4797602

PubChem CID: 141420006

Max Phase: Preclinical

Molecular Formula: C20H25N3O5

Molecular Weight: 387.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COCCOc1ncc2c(n1)CCN(C(=O)c1cc(C(C)C)c(O)cc1O)C2

Standard InChI:  InChI=1S/C20H25N3O5/c1-12(2)14-8-15(18(25)9-17(14)24)19(26)23-5-4-16-13(11-23)10-21-20(22-16)28-7-6-27-3/h8-10,12,24-25H,4-7,11H2,1-3H3

Standard InChI Key:  AMVBLXNOBXPQRE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4797602

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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: 387.44

Molecular Weight (Monoisotopic): 387.1794

AlogP: 2.23

#Rotatable Bonds: 6

Polar Surface Area: 105.01

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.39

CX Basic pKa: 1.30

CX LogP: 2.90

CX LogD: 2.86

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.73

Np Likeness Score: -0.87

References

1. Jiang F,Wang HJ,Jin YH,Zhang Q,Wang ZH,Jia JM,Liu F,Wang L,Bao QC,Li DD,You QD,Xu XL.  (2016)  Novel Tetrahydropyrido[4,3-d]pyrimidines as Potent Inhibitors of Chaperone Heat Shock Protein 90.,  59  (23.0): [PMID:27933959] [10.1021/acs.jmedchem.6b00912]

Source

Source(1):

• Scientific Literature