ID: ALA4067704

Max Phase: Preclinical

Molecular Formula: C18H28ClN3O6

Molecular Weight: 381.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC(=O)c1c(O)c(=O)ccn1CCCCCCOC(=O)CCC(=O)CN.Cl

Standard InChI:  InChI=1S/C18H27N3O6.ClH/c1-20-18(26)16-17(25)14(23)8-10-21(16)9-4-2-3-5-11-27-15(24)7-6-13(22)12-19;/h8,10,25H,2-7,9,11-12,19H2,1H3,(H,20,26);1H

Standard InChI Key:  XNFIQKFVSBCMPC-UHFFFAOYSA-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

Properties

Molecular Weight: 381.43

Molecular Weight (Monoisotopic): 381.1900

AlogP: 0.33

#Rotatable Bonds: 12

Polar Surface Area: 140.72

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.47

CX Basic pKa: 7.83

CX LogP: -0.10

CX LogD: -0.67

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.35

Np Likeness Score: -0.17

References

1. Battah S, Hider RC, MacRobert AJ, Dobbin PS, Zhou T..  (2017)  Hydroxypyridinone and 5-Aminolaevulinic Acid Conjugates for Photodynamic Therapy.,  60  (8): [PMID:28363026] [10.1021/acs.jmedchem.7b00346]

Source

Source(1):

• Scientific Literature