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

ID: ALA5195503

Chembl Id: CHEMBL5195503

PubChem CID: 168285083

Max Phase: Preclinical

Molecular Formula: C24H21NO7

Molecular Weight: 435.43

Names and Identifiers

Canonical SMILES:  O=CN1[C@H](C(=O)Oc2ccccc2)Cc2cc(O)c(O)cc2[C@@H]1Cc1ccc(O)c(O)c1

Standard InChI:  InChI=1S/C24H21NO7/c26-13-25-18(8-14-6-7-20(27)21(28)9-14)17-12-23(30)22(29)11-15(17)10-19(25)24(31)32-16-4-2-1-3-5-16/h1-7,9,11-13,18-19,27-30H,8,10H2/t18-,19-/m0/s1

Standard InChI Key:  BBMQQUZBDIHUQV-OALUTQOASA-N

Alternative Forms

1. Parent:

   

   ALA5195503

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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: 435.43

Molecular Weight (Monoisotopic): 435.1318

AlogP: 2.78

#Rotatable Bonds: 5

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: 3.49

CX LogD: 3.47

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.21

Np Likeness Score: 0.61

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