2-(4-Amino-phenyl)-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxy-phenyl)-1,2-dihydro-isoquinoline-3-carboxylic acid methyl ester; compound with sulfuric acid

ID: ALA77971

Cas Number: 212500-03-3

PubChem CID: 9874535

Max Phase: Preclinical

Molecular Formula: C32H31N3O11S

Molecular Weight: 567.60

Molecule Type: Small molecule

Names and Identifiers

Synonyms: T-1032 | t-1032|212500-03-3|H68FTS7316|CHEMBL77971|UNII-H68FTS7316|3-Isoquinolinecarboxylic acid, 2-(4-aminophenyl)-1,2-dihydro-1-oxo-7-(2-pyridinylmethoxy)-4-(3,4,5-trimethoxyphenyl)-, methyl ester, sulfate (1:1)|T 1032|methyl 2-(4-aminophenyl)-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;sulfuric acid|T-5 SULFATE|SCHEMBL1148164|NCGC00094482-01|EU-0101241|T 7692|SR-01000076176|SR-01000076176-1|Q27279696|Methyl (2-(4-aminophenyl)-1,2-dihydro-1-oxo-7-(2-pyridShow More⌵

Canonical SMILES:  COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3ccccn3)cc2c(=O)n1-c1ccc(N)cc1.O=S(=O)(O)O

Standard InChI:  InChI=1S/C32H29N3O7.H2O4S/c1-38-26-15-19(16-27(39-2)30(26)40-3)28-24-13-12-23(42-18-21-7-5-6-14-34-21)17-25(24)31(36)35(29(28)32(37)41-4)22-10-8-20(33)9-11-22;1-5(2,3)4/h5-17H,18,33H2,1-4H3;(H2,1,2,3,4)

Standard InChI Key:  NVGOUBIJVPSVSL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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M  END

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 567.60

Molecular Weight (Monoisotopic): 567.2006

AlogP: 5.03

#Rotatable Bonds: 9

Polar Surface Area: 124.13

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 3.89

CX LogP: 3.77

CX LogD: 3.77

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.19

Np Likeness Score: -0.63

References

1. Ukita T, Nakamura Y, Kubo A, Yamamoto Y, Moritani Y, Saruta K, Higashijima T, Kotera J, Fujishige K, Takagi M, Kikkawa K, Omori K..  (2003)  1,7- and 2,7-naphthyridine derivatives as potent and highly specific PDE5 inhibitors.,  13  (14): [PMID:12824030] [10.1016/s0960-894x(03)00440-2]

2. Diamandis P, Wildenhain J, Clarke ID, Sacher AG, Graham J, Bellows DS, Ling EK, Ward RJ, Jamieson LG, Tyers M, Dirks PB..  (2007)  Chemical genetics reveals a complex functional ground state of neural stem cells.,  3  (5): [PMID:17417631] [10.1038/nchembio873]

3. Yuan J, Johnson RL, Huang R, Wichterman J, Jiang H, Hayton K, Fidock DA, Wellems TE, Inglese J, Austin CP, Su XZ..  (2009)  Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum.,  5  (10): [PMID:19734910] [10.1038/nchembio.215]

4. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays