ID: ALA2403824

Max Phase: Preclinical

Molecular Formula: C44H45N7Na4O12

Molecular Weight: 867.91

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)(O)/C5=C\C=N/OCC)c(C)c4CCC(=O)N(CC(=O)[O-])CC(=O)[O-])C(CCC(=O)N(CC(=O)[O-])CC(=O)[O-])=C3C.[Na+].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C44H49N7O12.4Na/c1-7-26-23(3)30-15-31-24(4)27(9-11-38(52)50(19-40(54)55)20-41(56)57)33(46-31)17-34-28(10-12-39(53)51(21-42(58)59)22-43(60)61)25(5)32(47-34)16-36-29(13-14-45-63-8-2)44(6,62)37(49-36)18-35(26)48-30;;;;/h7,13-18,47-48,62H,1,8-12,19-22H2,2-6H3,(H,54,55)(H,56,57)(H,58,59)(H,60,61);;;;/q;4*+1/p-4/b29-13-,30-15-,31-15-,32-16-,33-17-,34-17-,35-18-,36-16-,37-18-,45-14-;;;;

Standard InChI Key:  AQSFOQOWCDLURE-UAXYAXOGSA-J

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: 867.91

Molecular Weight (Monoisotopic): 867.3439

AlogP: 4.53

#Rotatable Bonds: 18

Polar Surface Area: 289.00

Molecular Species: ACID

HBA: 11

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 19

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.13

CX Basic pKa: 4.90

CX LogP: 1.92

CX LogD: -9.21

Aromatic Rings: 3

Heavy Atoms: 63

QED Weighted: 0.07

Np Likeness Score: 0.39

References

1. Asano R, Nagami A, Fukumoto Y, Yazama F, Ito H, Sakata I, Tai A..  (2013)  Synthesis and biological evaluation of new chlorin derivatives as potential photosensitizers for photodynamic therapy.,  21  (8): [PMID:23477944] [10.1016/j.bmc.2013.02.005]

Source

Source(1):

• Scientific Literature