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 3-(trifluoromethyl)phenylcarbamothioate

ID: ALA4648949

PubChem CID: 156021527

Max Phase: Preclinical

Molecular Formula: C28H28F3N3OS

Molecular Weight: 511.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@@]12C=C(COC(=S)Nc3cccc(C(F)(F)F)c3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42

Standard InChI:  InChI=1S/C28H28F3N3OS/c1-2-27-12-6-13-33-14-11-22-21-9-3-4-10-23(21)34(24(22)25(27)33)20(16-27)17-35-26(36)32-19-8-5-7-18(15-19)28(29,30)31/h3-5,7-10,15-16,25H,2,6,11-14,17H2,1H3,(H,32,36)/t25-,27+/m1/s1

Standard InChI Key:  WPLCPJRUWZWKHC-VPUSJEBWSA-N

Molfile:  

 
     RDKit          2D

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   30.9299   -5.9873    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4648949

   ---

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: 511.61

Molecular Weight (Monoisotopic): 511.1905

AlogP: 7.02

#Rotatable Bonds: 4

Polar Surface Area: 29.43

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.47

CX Basic pKa: 7.20

CX LogP: 6.16

CX LogD: 6.08

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.38

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