NA

ID: ALA4648572

PubChem CID: 156021051

Max Phase: Preclinical

Molecular Formula: C24H30N4O2S

Molecular Weight: 438.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)NC(=S)NCC1=C[C@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@@H]32

Standard InChI:  InChI=1S/C24H30N4O2S/c1-3-24-11-7-12-27-13-10-18-17-8-5-6-9-19(17)28(20(18)21(24)27)16(14-24)15-25-22(31)26-23(29)30-4-2/h5-6,8-9,14,21H,3-4,7,10-13,15H2,1-2H3,(H2,25,26,29,31)/t21-,24+/m1/s1

Standard InChI Key:  WFENYEJLVHBUFZ-QPPBQGQZSA-N

Molfile:  

 
     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
   15.1203  -11.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5309  -11.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8256  -10.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1203  -11.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4214  -13.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1267  -13.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8216  -12.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8318  -13.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5351  -13.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2328  -13.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2226  -12.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5147  -11.9481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4219  -12.3688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7141  -13.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8674  -11.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3391  -10.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0009  -10.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1911  -10.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7207  -10.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0616  -11.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8155  -11.5439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8238  -13.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5274  -14.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7151  -14.4053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0078  -14.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2996  -14.4069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5924  -14.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0087  -15.6319    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8842  -14.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5933  -15.6335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1770  -14.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4688  -14.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0
  1  3  1  0
 12  2  1  0
  2  3  1  0
  7  4  1  0
 13  5  1  0
  5  6  2  0
  6  8  1  0
  7  8  1  0
  7 12  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 13  4  1  0
  1 16  1  0
 15 13  1  0
  5 14  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
  7 21  1  6
  8 22  1  6
 22 23  1  0
 14 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
 27 29  1  0
 27 30  2  0
 29 31  1  0
 31 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4648572

   ---

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: 438.60

Molecular Weight (Monoisotopic): 438.2089

AlogP: 4.21

#Rotatable Bonds: 4

Polar Surface Area: 58.53

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.63

CX Basic pKa: 7.16

CX LogP: 3.94

CX LogD: 3.86

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.70

Np Likeness Score: 0.07

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