ID: ALA5190358

Max Phase: Preclinical

Molecular Formula: C63H65N7O8

Molecular Weight: 1048.25

Representations

Canonical SMILES:  CCc1c(C)c2cc3nc(cc4nc(c5c6[nH]c(cc1[nH]2)c(C)c6C(=O)C5)[C@@H](CCC(=O)OC)[C@@H]4C)C(C)=C3C(C)OCc1ccc(C#Cc2cccc(Nc3ncnc4cc(OCCOC)c(OCCOC)cc34)c2)cc1

Standard InChI:  InChI=1S/C63H65N7O8/c1-10-44-35(2)48-31-54-59(37(4)50(68-54)29-49-36(3)45(20-21-58(72)75-9)61(69-49)47-27-55(71)60-38(5)51(70-62(47)60)30-53(44)67-48)39(6)78-33-42-18-15-40(16-19-42)14-17-41-12-11-13-43(26-41)66-63-46-28-56(76-24-22-73-7)57(77-25-23-74-8)32-52(46)64-34-65-63/h11-13,15-16,18-19,26,28-32,34,36,39,45,67,70H,10,20-25,27,33H2,1-9H3,(H,64,65,66)/b48-31-,49-29-,50-29-,51-30-,53-30-,54-31-,61-47-/t36-,39?,45-/m0/s1

Standard InChI Key:  BPKZCHKIAZUESO-TTXYYIBYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1048.25

Molecular Weight (Monoisotopic): 1047.4895

AlogP:

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Molecular Species:

HBA:

HBD:

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HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

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QED Weighted:

Np Likeness Score:

References

1. Otvagin VF, Kuzmina NS, Kudriashova ES, Nyuchev AV, Gavryushin AE, Fedorov AY..  (2022)  Conjugates of Porphyrinoid-Based Photosensitizers with Cytotoxic Drugs: Current Progress and Future Directions toward Selective Photodynamic Therapy.,  65  (3.0): [PMID:35050607] [10.1021/acs.jmedchem.1c01953]

Source

Source(1):

• Scientific Literature