2-{4-[7,12,17-triphenyl-22,24-dithia-21,23-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-2-yl]phenoxy}acetic acid

ID: ALA333072

Chembl Id: CHEMBL333072

PubChem CID: 11061577

Max Phase: Preclinical

Molecular Formula: C46H30N2O3S2

Molecular Weight: 722.89

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)COc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc(s4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2s5)C=C4)C=C3)cc1

Standard InChI:  InChI=1S/C46H30N2O3S2/c49-42(50)28-51-33-18-16-32(17-19-33)46-37-23-22-36(48-37)45(31-14-8-3-9-15-31)39-25-24-38(52-39)43(29-10-4-1-5-11-29)34-20-21-35(47-34)44(30-12-6-2-7-13-30)40-26-27-41(46)53-40/h1-27H,28H2,(H,49,50)/b43-34-,43-38-,44-35-,44-40-,45-36-,45-39-,46-37-,46-41-

Standard InChI Key:  MFQXHQAPYZHTKZ-LBPAEDHKSA-N

Alternative Forms

1. Parent:

   

   ALA333072

   2-[4-(7,12,17-Triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]acetic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 722.89

Molecular Weight (Monoisotopic): 722.1698

AlogP: 12.25

#Rotatable Bonds: 7

Polar Surface Area: 72.31

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.14

CX Basic pKa: 5.47

CX LogP: 10.82

CX LogD: 9.31

Aromatic Rings: 7

Heavy Atoms: 53

QED Weighted: 0.18

Np Likeness Score: -0.27

References

1. You Y, Gibson SL, Hilf R, Davies SR, Oseroff AR, Roy I, Ohulchanskyy TY, Bergey EJ, Detty MR..  (2003)  Water soluble, core-modified porphyrins. 3. Synthesis, photophysical properties, and in vitro studies of photosensitization, uptake, and localization with carboxylic acid-substituted derivatives.,  46  (17): [PMID:12904078] [10.1021/jm030136i]

2. Ngen EJ, Daniels TS, Murthy RS, Detty MR, You Y..  (2008)  Core-modified porphyrins. Part 6: Effects of lipophilicity and core structures on physicochemical and biological properties in vitro.,  16  (6): [PMID:18164203] [10.1016/j.bmc.2007.12.023]

Source

Source(1):

• Scientific Literature