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

ID: ALA4779990

Chembl Id: CHEMBL4779990

PubChem CID: 141419980

Max Phase: Preclinical

Molecular Formula: C22H30N4O5

Molecular Weight: 430.51

Molecule Type: Unknown

Names and Identifiers

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

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

Standard InChI Key:  OGEYYZRDECMTSS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4779990

   ---

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: 2.30

#Rotatable Bonds: 7

Polar Surface Area: 108.25

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: 4.79

CX LogP: 3.61

CX LogD: 3.56

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.64

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