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

ID: ALA4800429

Chembl Id: CHEMBL4800429

PubChem CID: 141419986

Max Phase: Preclinical

Molecular Formula: C23H31N3O6

Molecular Weight: 445.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COCCOc1nc2c(c(OC(C)C)n1)CN(C(=O)c1cc(C(C)C)c(O)cc1O)CC2

Standard InChI:  InChI=1S/C23H31N3O6/c1-13(2)15-10-16(20(28)11-19(15)27)22(29)26-7-6-18-17(12-26)21(32-14(3)4)25-23(24-18)31-9-8-30-5/h10-11,13-14,27-28H,6-9,12H2,1-5H3

Standard InChI Key:  HDQHDMKXYCVUAO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4800429

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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: 445.52

Molecular Weight (Monoisotopic): 445.2213

AlogP: 3.02

#Rotatable Bonds: 8

Polar Surface Area: 114.24

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.39

CX Basic pKa: 2.40

CX LogP: 4.11

CX LogD: 4.07

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.60

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