N-(5,10,15,20-Tetraphenyl-22,24-dihydro-porphin-2-yl)-acetamide

ID: ALA4778842

Chembl Id: CHEMBL4778842

PubChem CID: 162660858

Max Phase: Preclinical

Molecular Formula: C46H33N5O

Molecular Weight: 671.80

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)NC1=Cc2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([nH]3)c2-c2ccccc2)C=C1

Standard InChI:  InChI=1S/C46H33N5O/c1-29(52)47-41-28-40-44(32-18-10-4-11-19-32)38-25-24-36(49-38)42(30-14-6-2-7-15-30)34-22-23-35(48-34)43(31-16-8-3-9-17-31)37-26-27-39(50-37)45(46(41)51-40)33-20-12-5-13-21-33/h2-28,49-50H,1H3,(H,47,52)/b42-34-,42-36-,43-35-,43-37-,44-38-,44-40-,45-39-,46-45-

Standard InChI Key:  GDZJFZDQUKATKF-QBUCUUKESA-N

Alternative Forms

1. Parent:

   

   ALA4778842

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 671.80

Molecular Weight (Monoisotopic): 671.2685

AlogP: 10.79

#Rotatable Bonds: 5

Polar Surface Area: 86.46

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.21

CX Basic pKa: 4.54

CX LogP: 10.46

CX LogD: 10.46

Aromatic Rings: 7

Heavy Atoms: 52

QED Weighted: 0.17

Np Likeness Score: -0.03

References

1. Tojo T,Nishida K,Kondo T,Yuasa M.  (2020)  Correlations between functional porphyrin positions and accumulation in cancer cells.,  30  (19): [PMID:32721451] [10.1016/j.bmcl.2020.127437]

Source

Source(1):

• Scientific Literature