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

ID: ALA4755251

Chembl Id: CHEMBL4755251

PubChem CID: 141419989

Max Phase: Preclinical

Molecular Formula: C23H32N4O5

Molecular Weight: 444.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCNc1nc(OCCOC)nc2c1CN(C(=O)c1cc(C(C)C)c(O)cc1O)CC2

Standard InChI:  InChI=1S/C23H32N4O5/c1-5-7-24-21-17-13-27(8-6-18(17)25-23(26-21)32-10-9-31-4)22(30)16-11-15(14(2)3)19(28)12-20(16)29/h11-12,14,28-29H,5-10,13H2,1-4H3,(H,24,25,26)

Standard InChI Key:  REZHPABEAHJLNS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4755251

   ---

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: 444.53

Molecular Weight (Monoisotopic): 444.2373

AlogP: 3.06

#Rotatable Bonds: 9

Polar Surface Area: 117.04

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.39

CX Basic pKa: 4.85

CX LogP: 3.85

CX LogD: 3.81

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.51

Np Likeness Score: -0.91

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