N-(((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)methylcarbamothioyl)benzamide

ID: ALA4643607

PubChem CID: 156018549

Max Phase: Preclinical

Molecular Formula: C28H30N4OS

Molecular Weight: 470.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@@]12C=C(CNC(=S)NC(=O)c3ccccc3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42

Standard InChI:  InChI=1S/C28H30N4OS/c1-2-28-14-8-15-31-16-13-22-21-11-6-7-12-23(21)32(24(22)25(28)31)20(17-28)18-29-27(34)30-26(33)19-9-4-3-5-10-19/h3-7,9-12,17,25H,2,8,13-16,18H2,1H3,(H2,29,30,33,34)/t25-,28+/m1/s1

Standard InChI Key:  SJBZNXLQOHWAEQ-NAKRPHOHSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4643607

   ---

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: 470.64

Molecular Weight (Monoisotopic): 470.2140

AlogP: 4.89

#Rotatable Bonds: 4

Polar Surface Area: 49.30

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.48

CX Basic pKa: 7.17

CX LogP: 4.97

CX LogD: 4.77

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.53

Np Likeness Score: -0.12

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