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

ID: ALA4797252

Chembl Id: CHEMBL4797252

PubChem CID: 132991403

Max Phase: Preclinical

Molecular Formula: C22H30N4O5

Molecular Weight: 430.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCNc1nc(OCCOC)nc2c1CN(C(=O)c1cc(C(C)C)c(O)cc1O)CC2

Standard InChI:  InChI=1S/C22H30N4O5/c1-5-23-20-16-12-26(7-6-17(16)24-22(25-20)31-9-8-30-4)21(29)15-10-14(13(2)3)18(27)11-19(15)28/h10-11,13,27-28H,5-9,12H2,1-4H3,(H,23,24,25)

Standard InChI Key:  WMKQKCZJMSQJLS-UHFFFAOYSA-N

Alternative Forms

1. Alternative Forms:

   

   ALA4797252

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2. Parent:

   

   ALA4797252

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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: 430.51

Molecular Weight (Monoisotopic): 430.2216

AlogP: 2.67

#Rotatable Bonds: 8

Polar Surface Area: 117.04

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.39

CX Basic pKa: 4.85

CX LogP: 3.33

CX LogD: 3.28

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.55

Np Likeness Score: -0.86

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