ID: ALA4779623

Max Phase: Preclinical

Molecular Formula: C60H81IN6O10

Molecular Weight: 1173.24

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCOC(C)c1c(C)c2cc3nc(c(CC(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCCCOCCOCCOCCCNC(=O)Cc1cccc(I)c1)[C@@H](CCC(=O)OC)[C@@H]3C

Standard InChI:  InChI=1S/C60H81IN6O10/c1-10-12-13-14-26-77-41(7)56-39(5)49-34-48-38(4)45(20-21-54(69)72-8)58(66-48)46(33-55(70)73-9)59-57(40(6)50(67-59)35-51-44(11-2)37(3)47(64-51)36-52(56)65-49)60(71)63-23-17-25-75-28-30-76-29-27-74-24-16-22-62-53(68)32-42-18-15-19-43(61)31-42/h15,18-19,31,34-36,38,41,45,65,67H,10-14,16-17,20-30,32-33H2,1-9H3,(H,62,68)(H,63,71)/b47-36-,48-34-,49-34-,50-35-,51-35-,52-36-,58-46-,59-46-/t38-,41?,45-/m0/s1

Standard InChI Key:  BXDVMQNWZNKWJJ-XECZJCAASA-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: 1173.24

Molecular Weight (Monoisotopic): 1172.5059

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