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 2,4-difluorophenylcarbamothioate

ID: ALA4641656

PubChem CID: 156016186

Max Phase: Preclinical

Molecular Formula: C27H27F2N3OS

Molecular Weight: 479.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@@]12C=C(COC(=S)Nc3ccc(F)cc3F)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42

Standard InChI:  InChI=1S/C27H27F2N3OS/c1-2-27-11-5-12-31-13-10-20-19-6-3-4-7-23(19)32(24(20)25(27)31)18(15-27)16-33-26(34)30-22-9-8-17(28)14-21(22)29/h3-4,6-9,14-15,25H,2,5,10-13,16H2,1H3,(H,30,34)/t25-,27+/m1/s1

Standard InChI Key:  PRNISMHDFBXXFI-VPUSJEBWSA-N

Molfile:  

 
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 31 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4641656

   ---

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: 479.60

Molecular Weight (Monoisotopic): 479.1843

AlogP: 6.28

#Rotatable Bonds: 4

Polar Surface Area: 29.43

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.34

CX Basic pKa: 7.17

CX LogP: 5.47

CX LogD: 5.39

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.45

Np Likeness Score: -0.17

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