ID: ALA2158209

Max Phase: Preclinical

Molecular Formula: C40H41IN4O4

Molecular Weight: 768.70

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H]1c2cc3[nH]c4c(c5nc(cc6[nH]c(cc(n2)[C@@H]1C)c(C(C)OCc1cccc(I)c1)c6C)C(C)=C5CCC(=O)O)CC(=O)c4c3C

Standard InChI:  InChI=1S/C40H41IN4O4/c1-7-26-19(2)29-17-34-37(23(6)49-18-24-9-8-10-25(41)13-24)21(4)31(43-34)15-30-20(3)27(11-12-36(47)48)39(44-30)28-14-35(46)38-22(5)32(45-40(28)38)16-33(26)42-29/h8-10,13,15-17,19,23,26,43,45H,7,11-12,14,18H2,1-6H3,(H,47,48)/b29-17-,30-15-,31-15-,32-16-,33-16-,34-17-,39-28-/t19-,23?,26-/m1/s1

Standard InChI Key:  YJLIRCWSGRVRKL-HYURTFTASA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 768.70

Molecular Weight (Monoisotopic): 768.2173

AlogP: 9.65

#Rotatable Bonds: 8

Polar Surface Area: 120.96

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.02

CX Basic pKa: 5.77

CX LogP: 7.52

CX LogD: 6.33

Aromatic Rings: 4

Heavy Atoms: 49

QED Weighted: 0.15

Np Likeness Score: 0.55

References

1. Srivatsan A, Wang Y, Joshi P, Sajjad M, Chen Y, Liu C, Thankppan K, Missert JR, Tracy E, Morgan J, Rigual N, Baumann H, Pandey RK..  (2011)  In vitro cellular uptake and dimerization of signal transducer and activator of transcription-3 (STAT3) identify the photosensitizing and imaging-potential of isomeric photosensitizers derived from chlorophyll-a and bacteriochlorophyll-a.,  54  (19): [PMID:21842893] [10.1021/jm200805y]

Source

Source(1):

• Scientific Literature