(E,E)-N-(Chroman-7-methyl)-N-methyl-5-(4-biphenyl)pent-2,4-dien-1-amine Hydrochloride

ID: ALA4077944

Chembl Id: CHEMBL4077944

PubChem CID: 137650046

Max Phase: Preclinical

Molecular Formula: C28H30ClNO

Molecular Weight: 395.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C/C=C/C=C/c1ccc(-c2ccccc2)cc1)Cc1ccc2c(c1)OCCC2.Cl

Standard InChI:  InChI=1S/C28H29NO.ClH/c1-29(22-24-15-18-27-12-8-20-30-28(27)21-24)19-7-3-4-9-23-13-16-26(17-14-23)25-10-5-2-6-11-25;/h2-7,9-11,13-18,21H,8,12,19-20,22H2,1H3;1H/b7-3+,9-4+;

Standard InChI Key:  DPEOQNFPYNQYGD-LLHRVUEDSA-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: 395.55

Molecular Weight (Monoisotopic): 395.2249

AlogP: 6.38

#Rotatable Bonds: 7

Polar Surface Area: 12.47

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.42

CX LogP: 6.75

CX LogD: 5.69

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.43

Np Likeness Score: -0.17

References

1. Ni S, Wei H, Li B, Chen F, Liu Y, Chen W, Xu Y, Qiu X, Li X, Lu Y, Liu W, Hu L, Lin D, Wang M, Zheng X, Mao F, Zhu J, Lan L, Li J..  (2017)  Novel Inhibitors of Staphyloxanthin Virulence Factor in Comparison with Linezolid and Vancomycin versus Methicillin-Resistant, Linezolid-Resistant, and Vancomycin-Intermediate Staphylococcus aureus Infections in Vivo.,  60  (19): [PMID:28880552] [10.1021/acs.jmedchem.7b00949]

Source

Source(1):

• Scientific Literature