O-((41S,13aS)-13a-ethyl-2,3,41,5,6,13a-hexahydro-1H-indolo[3,2,1-de]pyrido[3,2,1-ij][1,5]naphthyridin-12-yl)methyl S-methyl 3-fluorophenylcarbonimidothioate

ID: ALA4644211

PubChem CID: 156018802

Max Phase: Preclinical

Molecular Formula: C28H30FN3OS

Molecular Weight: 475.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@@]12C=C(CO/C(=N/c3cccc(F)c3)SC)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42

Standard InChI:  InChI=1S/C28H30FN3OS/c1-3-28-13-7-14-31-15-12-23-22-10-4-5-11-24(22)32(25(23)26(28)31)21(17-28)18-33-27(34-2)30-20-9-6-8-19(29)16-20/h4-6,8-11,16-17,26H,3,7,12-15,18H2,1-2H3/b30-27-/t26-,28+/m1/s1

Standard InChI Key:  INJGVYQYSAACJC-IXUGJBATSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4644211

   ---

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: 475.63

Molecular Weight (Monoisotopic): 475.2094

AlogP: 6.79

#Rotatable Bonds: 4

Polar Surface Area: 29.76

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.08

CX LogP: 6.94

CX LogD: 6.78

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.31

Np Likeness Score: 0.13

References

1. Pan BW, Shi Y, Li WC, Wang Q, Pan M, Wu Q, Fu HZ..  (2020)  Synthesis and biological evaluation of Vinpocetine derivatives.,  30  (2): [PMID:31859156] [10.1016/j.bmcl.2019.05.052]

Source

Source(1):

• Scientific Literature