(E)-N-((2,3-dihydrobenzo[b][1,4]dioxin-6-yl)methyl)-N-methyl-3-(4-(trifluoromethyl)phenyl)prop-2-en-1-amine Hydrochloride

ID: ALA4278050

Chembl Id: CHEMBL4278050

PubChem CID: 145981606

Max Phase: Preclinical

Molecular Formula: C20H21ClF3NO2

Molecular Weight: 363.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C/C=C/c1ccc(C(F)(F)F)cc1)Cc1ccc2c(c1)OCCO2.Cl

Standard InChI:  InChI=1S/C20H20F3NO2.ClH/c1-24(14-16-6-9-18-19(13-16)26-12-11-25-18)10-2-3-15-4-7-17(8-5-15)20(21,22)23;/h2-9,13H,10-12,14H2,1H3;1H/b3-2+;

Standard InChI Key:  ALPVMHUDPXPFOA-SQQVDAMQSA-N

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: 363.38

Molecular Weight (Monoisotopic): 363.1446

AlogP: 4.62

#Rotatable Bonds: 5

Polar Surface Area: 21.70

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.17

CX LogP: 4.64

CX LogD: 3.80

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.77

Np Likeness Score: -0.91

References

1. Ni S, Li B, Chen F, Wei H, Mao F, Liu Y, Xu Y, Qiu X, Li X, Liu W, Hu L, Ling D, Wang M, Zheng X, Zhu J, Lan L, Li J..  (2018)  Novel Staphyloxanthin Inhibitors with Improved Potency against Multidrug Resistant Staphylococcus aureus.,  9  (3): [PMID:29541366] [10.1021/acsmedchemlett.7b00501]

Source

Source(1):

• Scientific Literature