(S)-9-((6-carboxyhexyl)oxy)-6-isopropyl-10-methoxy-2-oxo-6,7-dihydro-2H-pyrido[2,1-a]isoquinoline-3-carboxylic acid

ID: ALA4850531

Chembl Id: CHEMBL4850531

PubChem CID: 164614436

Max Phase: Preclinical

Molecular Formula: C25H31NO7

Molecular Weight: 457.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2c(cc1OCCCCCCC(=O)O)C[C@@H](C(C)C)n1cc(C(=O)O)c(=O)cc1-2

Standard InChI:  InChI=1S/C25H31NO7/c1-15(2)19-10-16-11-23(33-9-7-5-4-6-8-24(28)29)22(32-3)12-17(16)20-13-21(27)18(25(30)31)14-26(19)20/h11-15,19H,4-10H2,1-3H3,(H,28,29)(H,30,31)/t19-/m0/s1

Standard InChI Key:  MIFZWMQBSLOWDW-IBGZPJMESA-N

Alternative Forms

1. Parent:

   

   ALA4850531

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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: 457.52

Molecular Weight (Monoisotopic): 457.2101

AlogP: 4.39

#Rotatable Bonds: 11

Polar Surface Area: 115.06

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.31

CX Basic pKa: ┄

CX LogP: 3.91

CX LogD: -2.60

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.48

Np Likeness Score: 0.47

References

1. Hwang N, Sun L, Noe D, Lam PYS, Zhou T, Block TM, Du Y..  (2021)  Hepatoselective Dihydroquinolizinone Bis-acids for HBsAg mRNA Degradation.,  12  (7.0): [PMID:34267883] [10.1021/acsmedchemlett.1c00228]

Source

Source(1):

• Scientific Literature