Hexadecanoic acid(5,10,15,20-tetraphenyl-22,24-dihydro-porphin-2-yl)-amide

ID: ALA4798897

Chembl Id: CHEMBL4798897

PubChem CID: 162675809

Max Phase: Preclinical

Molecular Formula: C60H61N5O

Molecular Weight: 868.18

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C60H61N5O/c1-2-3-4-5-6-7-8-9-10-11-12-13-26-35-55(66)64-54-42-53-58(45-31-22-16-23-32-45)51-39-38-49(62-51)56(43-27-18-14-19-28-43)47-36-37-48(61-47)57(44-29-20-15-21-30-44)50-40-41-52(63-50)59(60(54)65-53)46-33-24-17-25-34-46/h14-25,27-34,36-42,62-63H,2-13,26,35H2,1H3,(H,64,66)/b56-47-,56-49-,57-48-,57-50-,58-51-,58-53-,59-52-,60-59-

Standard InChI Key:  LUUOWCRCWDDUQR-RIBFXXNMSA-N

Alternative Forms

1. Parent:

   

   ALA4798897

   ---

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: 16.25

#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: 13.11

CX Basic pKa: 4.54

CX LogP: 16.94

CX LogD: 16.94

Aromatic Rings: 7

Heavy Atoms: 66

QED Weighted: 0.07

Np Likeness Score: 0.00

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