(1S,3S)-1-(3, 4-Dihydroxybenzyl)-2-formyl-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline-3-methyl carboxylate

ID: ALA5187879

Chembl Id: CHEMBL5187879

PubChem CID: 153522800

Max Phase: Preclinical

Molecular Formula: C19H19NO7

Molecular Weight: 373.36

Names and Identifiers

Canonical SMILES:  COC(=O)[C@@H]1Cc2cc(O)c(O)cc2[C@H](Cc2ccc(O)c(O)c2)N1C=O

Standard InChI:  InChI=1S/C19H19NO7/c1-27-19(26)14-6-11-7-17(24)18(25)8-12(11)13(20(14)9-21)4-10-2-3-15(22)16(23)5-10/h2-3,5,7-9,13-14,22-25H,4,6H2,1H3/t13-,14-/m0/s1

Standard InChI Key:  QEFNGCVVYMRFIJ-KBPBESRZSA-N

Alternative Forms

1. Parent:

   

   ALA5187879

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 373.36

Molecular Weight (Monoisotopic): 373.1162

AlogP: 1.35

#Rotatable Bonds: 4

Polar Surface Area: 127.53

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.93

CX Basic pKa: ┄

CX LogP: 1.83

CX LogD: 1.81

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.36

Np Likeness Score: 0.97

References

1. Liu Z, Gu S, Zhu X, Liu M, Cao Z, Qiu P, Li S, Liu S, Song G..  (2022)  Discovery and optimization of new 6, 7-dihydroxy-1, 2, 3, 4-tetrahydroisoquinoline derivatives as potent influenza virus PA_N inhibitors.,  227  [PMID:34700269] [10.1016/j.ejmech.2021.113929]

Source

Source(1):

• Scientific Literature