ID: ALA4796809

Max Phase: Preclinical

Molecular Formula: C46H54IN5O3

Molecular Weight: 851.87

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCOC(C)c1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)NCc1cccc(I)c1)[C@@H]3C

Standard InChI:  InChI=1S/C46H54IN5O3/c1-8-10-11-12-18-55-29(7)43-27(5)37-21-36-26(4)33(16-17-42(54)48-24-30-14-13-15-31(47)19-30)45(51-36)34-20-41(53)44-28(6)38(52-46(34)44)22-39-32(9-2)25(3)35(49-39)23-40(43)50-37/h13-15,19,21-23,26,29,33,50,52H,8-12,16-18,20,24H2,1-7H3,(H,48,54)/b35-23-,36-21-,37-21-,38-22-,39-22-,40-23-,45-34-/t26-,29?,33-/m0/s1

Standard InChI Key:  NDDIQPUSTCYFSQ-FEZDDJJHSA-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: 851.87

Molecular Weight (Monoisotopic): 851.3271

AlogP: 11.26

#Rotatable Bonds: 13

Polar Surface Area: 112.76

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.31

CX Basic pKa: 5.00

CX LogP: 10.99

CX LogD: 10.99

Aromatic Rings: 4

Heavy Atoms: 55

QED Weighted: 0.09

Np Likeness Score: 0.38

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