Dregamine(4'-methylbenzylidene)hydrazone

ID: ALA4216851

PubChem CID: 145972140

Max Phase: Preclinical

Molecular Formula: C29H34N4O2

Molecular Weight: 470.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[C@H]1CN(C)[C@H]2Cc3c([nH]c4ccccc34)/C(=N/N=C\c3ccc(C)cc3)C[C@H]1[C@H]2C(=O)OC

Standard InChI:  InChI=1S/C29H34N4O2/c1-5-20-17-33(3)26-15-23-21-8-6-7-9-24(21)31-28(23)25(14-22(20)27(26)29(34)35-4)32-30-16-19-12-10-18(2)11-13-19/h6-13,16,20,22,26-27,31H,5,14-15,17H2,1-4H3/b30-16-,32-25+/t20-,22+,26-,27+/m0/s1

Standard InChI Key:  OMPNCXXBSRGTSD-UTFKEPFESA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4216851

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 470.62

Molecular Weight (Monoisotopic): 470.2682

AlogP: 4.99

#Rotatable Bonds: 4

Polar Surface Area: 70.05

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.57

CX Basic pKa: 8.46

CX LogP: 4.93

CX LogD: 3.83

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.33

Np Likeness Score: 0.37

References

1. Paterna A, Khonkarn R, Mulhovo S, Moreno A, Madeira Girio P, Baubichon-Cortay H, Falson P, Ferreira MU..  (2018)  Monoterpene indole alkaloid azine derivatives as MDR reversal agents.,  26  (2): [PMID:29233614] [10.1016/j.bmc.2017.11.052]

Source

Source(1):

• Scientific Literature