N-[4-(10,15,20-Triphenyl-porphyrin-5-yl)-phenyl]-acetamide

ID: ALA4792955

Chembl Id: CHEMBL4792955

PubChem CID: 135480283

Max Phase: Preclinical

Molecular Formula: C46H33N5O

Molecular Weight: 671.80

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1

Standard InChI:  InChI=1S/C46H33N5O/c1-29(52)47-34-19-17-33(18-20-34)46-41-27-25-39(50-41)44(31-13-7-3-8-14-31)37-23-21-35(48-37)43(30-11-5-2-6-12-30)36-22-24-38(49-36)45(32-15-9-4-10-16-32)40-26-28-42(46)51-40/h2-28,48,51H,1H3,(H,47,52)/b43-35-,43-36-,44-37-,44-39-,45-38-,45-40-,46-41-,46-42-

Standard InChI Key:  FREJVQOCIVTKID-CRLDETFASA-N

Alternative Forms

1. Parent:

   

   ALA4792955

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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: 11.28

#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: 13.86

CX Basic pKa: 4.78

CX LogP: 10.46

CX LogD: 10.46

Aromatic Rings: 7

Heavy Atoms: 52

QED Weighted: 0.17

Np Likeness Score: -0.22

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