7-bromo-2-phenethyl-2,3,4,5-tetrahydro-1,4-epoxynaphtho[1,2-b]azepine

ID: ALA5278394

Chembl Id: CHEMBL5278394

Max Phase: Preclinical

Molecular Formula: C22H20BrNO

Molecular Weight: 394.31

Names and Identifiers

Canonical SMILES:  Brc1cc2c(c3ccccc13)N1OC(C2)CC1CCc1ccccc1

Standard InChI:  InChI=1S/C22H20BrNO/c23-21-13-16-12-18-14-17(11-10-15-6-2-1-3-7-15)24(25-18)22(16)20-9-5-4-8-19(20)21/h1-9,13,17-18H,10-12,14H2

Standard InChI Key:  LKVLJLOMWIOMFA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5278394

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 394.31

Molecular Weight (Monoisotopic): 393.0728

AlogP: 5.67

#Rotatable Bonds: 3

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: ┄

CX LogP: 6.35

CX LogD: 6.35

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.57

Np Likeness Score: 0.10

References

1. Ding T, Zhi Y, Xie W, Yao Q, Liu B..  (2021)  Rational design of SphK inhibitors using crystal structures aided by computer.,  213  [PMID:33454547] [10.1016/j.ejmech.2021.113164]

Source

Source(1):

• Scientific Literature