ID: ALA4793670

Max Phase: Preclinical

Molecular Formula: C43H46IN5O5

Molecular Weight: 839.78

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(I)c1)[C@@H](CCC(=O)OC)[C@@H]3C

Standard InChI:  InChI=1S/C43H46IN5O5/c1-9-28-22(3)32-18-34-24(5)30(14-15-38(50)53-7)41(48-34)31(17-39(51)54-8)42-40(43(52)45-21-26-12-11-13-27(44)16-26)25(6)35(49-42)20-37-29(10-2)23(4)33(47-37)19-36(28)46-32/h9,11-13,16,18-20,24,30,46,49H,1,10,14-15,17,21H2,2-8H3,(H,45,52)/b32-18-,33-19-,34-18-,35-20-,36-19-,37-20-,41-31-,42-31-/t24-,30-/m0/s1

Standard InChI Key:  BOTOBIOXEQHMHG-WBOFXQQVSA-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: 839.78

Molecular Weight (Monoisotopic): 839.2544

AlogP: 9.01

#Rotatable Bonds: 10

Polar Surface Area: 139.06

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.00

CX Basic pKa: 5.00

CX LogP: 9.39

CX LogD: 9.39

Aromatic Rings: 4

Heavy Atoms: 54

QED Weighted: 0.11

Np Likeness Score: 0.34

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