ID: ALA268832

Max Phase: Preclinical

Molecular Formula: C17H20BrNO4

Molecular Weight: 302.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[N+](C)(C)CCCOc1c2occc2cc2ccc(=O)oc12.[Br-]

Standard InChI:  InChI=1S/C17H20NO4.BrH/c1-18(2,3)8-4-9-20-17-15-13(7-10-21-15)11-12-5-6-14(19)22-16(12)17;/h5-7,10-11H,4,8-9H2,1-3H3;1H/q+1;/p-1

Standard InChI Key:  YYCHDGRSPIRTRZ-UHFFFAOYSA-M

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

Properties

Molecular Weight: 302.35

Molecular Weight (Monoisotopic): 302.1387

AlogP: 3.01

#Rotatable Bonds: 5

Polar Surface Area: 52.58

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: -2.30

CX LogD: -2.30

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.41

Np Likeness Score: 1.12

References

1. Hansen JB, Bjerring P, Buchardt O, Ebbesen P, Kanstrup A, Karup G, Knudsen PH, Nielsen PE, Nordén B, Ygge B..  (1985)  Psoralenamines. 3. Synthesis, pharmacological behavior, and DNA binding of 5-(aminomethyl)-8-methoxy-, 5-[[(3-aminopropyl)oxy]methyl]-, and 8-[(3-aminopropyl)oxy]psoralen derivatives.,  28  (8): [PMID:4020822] [10.1021/jm00146a006]

Source

Source(1):

• Scientific Literature