Porphyrin analogue

ID: ALA442513

Chembl Id: CHEMBL442513

PubChem CID: 25074421

Max Phase: Preclinical

Molecular Formula: C70H74N8O12

Molecular Weight: 1219.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1=C(C(COC(=O)c2ccc(N(C)C)cc2)OC(=O)c2ccc(N(C)C)cc2)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)c(CCC(=O)O)c4C)C(C(COC(=O)c1ccc(N(C)C)cc1)OC(=O)c1ccc(N(C)C)cc1)=C3C

Standard InChI:  InChI=1S/C70H74N8O12/c1-39-51(29-31-63(79)80)57-36-58-52(30-32-64(81)82)40(2)54(72-58)34-59-66(62(90-70(86)46-19-27-50(28-20-46)78(11)12)38-88-68(84)44-15-23-48(24-16-44)76(7)8)42(4)56(74-59)35-60-65(41(3)55(73-60)33-53(39)71-57)61(89-69(85)45-17-25-49(26-18-45)77(9)10)37-87-67(83)43-13-21-47(22-14-43)75(5)6/h13-28,33-36,61-62,71-72H,29-32,37-38H2,1-12H3,(H,79,80)(H,81,82)/b53-33-,54-34-,55-33-,56-35-,57-36-,58-36-,59-34-,60-35-

Standard InChI Key:  HJPJSEJRKLZTII-YFTOVEINSA-N

Alternative Forms

1. Parent:

   

   ALA442513

   3-[8,13-Bis[1,2-bis[[4-(dimethylamino)benzoyl]oxy]ethyl]-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic 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: 1219.41

Molecular Weight (Monoisotopic): 1218.5426

AlogP:

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HBA:

HBD:

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HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

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QED Weighted:

Np Likeness Score:

References

1. DeCamp DL, Babé LM, Salto R, Lucich JL, Koo MS, Kahl SB, Craik CS..  (1992)  Specific inhibition of HIV-1 protease by boronated porphyrins.,  35  (18): [PMID:1527792] [10.1021/jm00096a020]

Source

Source(1):

• Scientific Literature