ID: ALA4751413

Max Phase: Preclinical

Molecular Formula: C65H68N8O9

Molecular Weight: 1105.31

Molecule Type: Unknown

Representations

Canonical SMILES:  C=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCc1cccc(C#Cc2cccc(Nc4ncnc5cc(OCCOC)c(OCCOC)cc45)c2)c1)[C@@H](CCC(=O)OC)[C@@H]3C

Standard InChI:  InChI=1S/C65H68N8O9/c1-11-45-37(3)50-31-52-39(5)47(21-22-59(74)79-9)62(72-52)49(30-60(75)80-10)63-61(40(6)53(73-63)33-56-46(12-2)38(4)51(71-56)32-55(45)70-50)65(76)66-35-43-17-13-15-41(27-43)19-20-42-16-14-18-44(28-42)69-64-48-29-57(81-25-23-77-7)58(82-26-24-78-8)34-54(48)67-36-68-64/h11,13-18,27-29,31-34,36,39,47,70,73H,1,12,21-26,30,35H2,2-10H3,(H,66,76)(H,67,68,69)/b50-31-,51-32-,52-31-,53-33-,55-32-,56-33-,62-49-,63-49-/t39-,47-/m0/s1

Standard InChI Key:  AEQGQPRLLJPCIC-JMFDKGJISA-N

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

Properties

Molecular Weight: 1105.31

Molecular Weight (Monoisotopic): 1104.5109

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

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. Cheruku RR,Cacaccio J,Durrani FA,Tabaczynski WA,Watson R,Siters K,Missert JR,Tracy EC,Dukh M,Guru K,Koya RC,Kalinski P,Baumann H,Pandey RK.  (2021)  Synthesis, Tumor Specificity, and Photosensitizing Efficacy of Erlotinib-Conjugated Chlorins and Bacteriochlorins: Identification of a Highly Effective Candidate for Photodynamic Therapy of Cancer.,  64  (1.0): [PMID:33400524] [10.1021/acs.jmedchem.0c01735]

Source

Source(1):

• Scientific Literature