ID: ALA5198473

Max Phase: Preclinical

Molecular Formula: C62H63N7O8

Molecular Weight: 1034.23

Representations

Canonical SMILES:  CCc1c(C)c2cc3nc(cc4nc(c5c6[nH]c(cc1[nH]2)c(C)c6C(=O)C5)[C@@H](CCC(=O)O)[C@@H]4C)C(C)=C3C(C)OCc1cccc(C#Cc2cccc(Nc3ncnc4cc(OCCOC)c(OCCOC)cc34)c2)c1

Standard InChI:  InChI=1S/C62H63N7O8/c1-9-43-34(2)47-30-53-58(36(4)49(67-53)28-48-35(3)44(18-19-57(71)72)60(68-48)46-26-54(70)59-37(5)50(69-61(46)59)29-52(43)66-47)38(6)77-32-41-14-10-12-39(24-41)16-17-40-13-11-15-42(25-40)65-62-45-27-55(75-22-20-73-7)56(76-23-21-74-8)31-51(45)63-33-64-62/h10-15,24-25,27-31,33,35,38,44,66,69H,9,18-23,26,32H2,1-8H3,(H,71,72)(H,63,64,65)/b47-30-,48-28-,49-28-,50-29-,52-29-,53-30-,60-46-/t35-,38?,44-/m0/s1

Standard InChI Key:  XGQWCGAUIPXJJG-IBXZFVNHSA-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: 1034.23

Molecular Weight (Monoisotopic): 1033.4738

AlogP:

#Rotatable Bonds:

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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:

Aromatic Rings:

Heavy Atoms:

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