ID: ALA4797781

Max Phase: Preclinical

Molecular Formula: C67H72N8O9

Molecular Weight: 1133.36

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCOC(C)c1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)N(Cc1cccc(C#Cc2cccc(Nc5ncnc6cc(OCCOC)c(OCCOC)cc56)c2)c1)C4=O)[C@@H](CCC(=O)OC)[C@@H]3C

Standard InChI:  InChI=1S/C67H72N8O9/c1-11-13-24-82-42(7)60-40(5)52-32-51-39(4)48(22-23-59(76)81-10)63(73-51)62-64-61(41(6)53(74-64)33-55-47(12-2)38(3)50(71-55)34-56(60)72-52)66(77)75(67(62)78)36-45-18-14-16-43(29-45)20-21-44-17-15-19-46(30-44)70-65-49-31-57(83-27-25-79-8)58(84-28-26-80-9)35-54(49)68-37-69-65/h14-19,29-35,37,39,42,48,72,74H,11-13,22-28,36H2,1-10H3,(H,68,69,70)/b50-34-,51-32-,52-32-,53-33-,55-33-,56-34-,63-62+/t39-,42?,48-/m0/s1

Standard InChI Key:  JQXYHHYBBBDZIQ-LBFJDRIHSA-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: 1133.36

Molecular Weight (Monoisotopic): 1132.5422

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