3,7-di-m-tolyl-aaptamine

ID: ALA4764142

PubChem CID: 162662105

Max Phase: Preclinical

Molecular Formula: C27H24N2O2

Molecular Weight: 408.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1c(OC)c2c3c(nccc3c1-c1cccc(C)c1)C(c1cccc(C)c1)=CN2

Standard InChI:  InChI=1S/C27H24N2O2/c1-16-7-5-9-18(13-16)21-15-29-25-23-20(11-12-28-24(21)23)22(26(30-3)27(25)31-4)19-10-6-8-17(2)14-19/h5-15,29H,1-4H3

Standard InChI Key:  USNPPRRTTSTRDX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   15.8003  -29.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2326  -29.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4764142

   ---

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: 408.50

Molecular Weight (Monoisotopic): 408.1838

AlogP: 6.35

#Rotatable Bonds: 4

Polar Surface Area: 43.38

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 6.44

CX LogP: 5.53

CX LogD: 5.49

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.43

Np Likeness Score: 0.28

References

1. Yang F,Gao Y,Chang YT,Zou Y,Houk KN,Lu JR,He J,Tang WZ,Liao HZ,Han H,Lin HW.  (2020)  Aromatic Ring Substituted Aaptamine Analogues as Potential Cytotoxic Agents against Extranodal Natural Killer/T-Cell Lymphoma.,  83  (12): [PMID:33170001] [10.1021/acs.jnatprod.0c00769]

Source

Source(1):

• Scientific Literature