SID90341594

ID: ALA291364

Chembl Id: CHEMBL291364

PubChem CID: 11957650

Max Phase: Preclinical

Molecular Formula: C26H26N2O3

Molecular Weight: 414.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)C(C2)N(CC2CC2)CCC314

Standard InChI:  InChI=1S/C26H26N2O3/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2/t20?,24-,25?,26+/m0/s1

Standard InChI Key:  WIYUZYBFCWCCQJ-RFTKNZGOSA-N

Alternative Forms

1. Parent:

   

   ALA291364

   Sdccgsbi-0050836.P002

2. Alternative Forms:

   

   ALA291364

   NTI hydrochloride

Molecule Features

Natural Product: Yes

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: 414.51

Molecular Weight (Monoisotopic): 414.1943

AlogP: 3.57

#Rotatable Bonds: 2

Polar Surface Area: 68.72

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.13

CX Basic pKa: 8.64

CX LogP: 3.07

CX LogD: 1.98

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.60

Np Likeness Score: 1.29

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays