2-fluoro-6-(isobutylamino)-4-((1R)-2-(1-(4-isopropylphenyl)ethyl)-6-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-5-yl)phenol dihydrochloride

ID: ALA5196841

PubChem CID: 168285182

Max Phase: Preclinical

Molecular Formula: C32H43Cl2FN2O2

Molecular Weight: 504.69

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1-c1cc(F)c(O)c(NCC(C)C)c1)CCN(C(C)c1ccc(C(C)C)cc1)[C@@H]2C.Cl.Cl

Standard InChI:  InChI=1S/C32H41FN2O2.2ClH/c1-19(2)18-34-29-17-25(16-28(33)32(29)36)31-27-14-15-35(22(6)26(27)12-13-30(31)37-7)21(5)24-10-8-23(9-11-24)20(3)4;;/h8-13,16-17,19-22,34,36H,14-15,18H2,1-7H3;2*1H/t21?,22-;;/m1../s1

Standard InChI Key:  DYJPKCQEUFZMQC-POQFIVKRSA-N

Molfile:  

     RDKit          2D

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    2.8568   -1.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5208    1.1036    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END

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: 504.69

Molecular Weight (Monoisotopic): 504.3152

AlogP: 8.08

#Rotatable Bonds: 8

Polar Surface Area: 44.73

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.22

CX Basic pKa: 8.51

CX LogP: 7.38

CX LogD: 6.52

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.30

Np Likeness Score: -0.23

References

1. Sabnis RW..  (2022)  Novel 6-Methoxy-3,4-dihydro-1H-isoquinoline Compounds for Treating Diabetes.,  13  (6.0): [PMID:35707151] [10.1021/acsmedchemlett.2c00220]

Source

Source(1):

• Scientific Literature