ID: ALA5200801

Max Phase: Preclinical

Molecular Formula: C32H22N4O2

Molecular Weight: 494.55

Representations

Canonical SMILES:  Oc1cccc(-c2c3nc(cc4ccc([nH]4)c(-c4cccc(O)c4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)c1

Standard InChI:  InChI=1S/C32H22N4O2/c37-25-5-1-3-19(15-25)31-27-11-7-21(33-27)17-23-9-13-29(35-23)32(20-4-2-6-26(38)16-20)30-14-10-24(36-30)18-22-8-12-28(31)34-22/h1-18,33,36-38H/b21-17-,22-18-,23-17-,24-18-,31-27-,31-28-,32-29-,32-30-

Standard InChI Key:  DUUMHZSDMWUASS-DTEHSSGNSA-N

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

Properties

Molecular Weight: 494.55

Molecular Weight (Monoisotopic): 494.1743

AlogP: 7.40

#Rotatable Bonds: 2

Polar Surface Area: 97.82

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.41

CX Basic pKa: 5.00

CX LogP: 7.32

CX LogD: 7.31

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.20

Np Likeness Score: 0.29

References

1. Janas K, Boniewska-Bernacka E, Dyrda G, Słota R..  (2021)  Porphyrin and phthalocyanine photosensitizers designed for targeted photodynamic therapy of colorectal cancer.,  30  [PMID:33341498] [10.1016/j.bmc.2020.115926]

Source

Source(1):

• Scientific Literature