Hexadecanoic acid[4-(10,15,20-triphenyl-porphyrin-5-yl)-phenyl]-amide

ID: ALA4740890

Chembl Id: CHEMBL4740890

PubChem CID: 136900264

Max Phase: Preclinical

Molecular Formula: C60H61N5O

Molecular Weight: 868.18

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCC(=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/C60H61N5O/c1-2-3-4-5-6-7-8-9-10-11-12-13-23-30-56(66)61-47-33-31-46(32-34-47)60-54-41-39-52(64-54)58(44-26-19-15-20-27-44)50-37-35-48(62-50)57(43-24-17-14-18-25-43)49-36-38-51(63-49)59(45-28-21-16-22-29-45)53-40-42-55(60)65-53/h14-22,24-29,31-42,62,65H,2-13,23,30H2,1H3,(H,61,66)/b57-48-,57-49-,58-50-,58-52-,59-51-,59-53-,60-54-,60-55-

Standard InChI Key:  ZSKKSNPJEQEEFK-IISDOSNMSA-N

Alternative Forms

1. Parent:

   

   ALA4740890

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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: 868.18

Molecular Weight (Monoisotopic): 867.4876

AlogP: 16.74

#Rotatable Bonds: 19

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: 13.76

CX Basic pKa: 4.78

CX LogP: 16.94

CX LogD: 16.94

Aromatic Rings: 7

Heavy Atoms: 66

QED Weighted: 0.07

Np Likeness Score: -0.18

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