ID: ALA4755415

Max Phase: Preclinical

Molecular Formula: C69H60F16N10O12

Molecular Weight: 1525.27

Molecule Type: Unknown

Representations

Canonical SMILES:  COC(=O)c1nn2c(c1C(=O)OC)CC1c3nc(c(-c4c(F)c(F)c(NCCOCCO)c(F)c4F)c4ccc([nH]4)c(-c4c(F)c(F)c(NCCOCCO)c(F)c4F)c4nc(c(-c5c(F)c(F)c(NCCOCCO)c(F)c5F)c5ccc([nH]5)c3-c3c(F)c(F)c(NCCOCCO)c(F)c3F)C=C4)C1C2

Standard InChI:  InChI=1S/C69H60F16N10O12/c1-102-68(100)40-35-25-27-28(26-95(35)94-63(40)69(101)103-2)62-39(44-51(76)59(84)67(60(85)52(44)77)89-12-20-107-24-16-99)34-8-6-32(92-34)37(42-47(72)55(80)65(56(81)48(42)73)87-10-18-105-22-14-97)30-4-3-29(90-30)36(41-45(70)53(78)64(54(79)46(41)71)86-9-17-104-21-13-96)31-5-7-33(91-31)38(61(27)93-62)43-49(74)57(82)66(58(83)50(43)75)88-11-19-106-23-15-98/h3-8,27-28,86-89,91-92,96-99H,9-26H2,1-2H3/b36-29+,36-31+,37-30+,37-32+,38-33-,39-34-,61-38+,62-39+

Standard InChI Key:  SDZPLIJPRIEZBP-YHUGDWGSSA-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: 1525.27

Molecular Weight (Monoisotopic): 1524.4137

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. Pereira, Nelson A. M., Laranjo, Mafalda, Nascimento, Bruno F. O., Simoes, Joao C. S., Pina, Joao, Costa, Bruna D. P., Brites, Goncalo, Braz, Joao, Seixas de Melo, J. Sergio, Pineiro, Marta, Botelho, Maria Filomena, Pinho e Melo, Teresa M. V. D..  (2021)  Novel fluorinated ring-fused chlorins as promising PDT agents against melanoma and esophagus cancer,  12  (4.0): [PMID:34046633] [10.1039/d0md00433b]

Source

Source(1):

• Scientific Literature