ID: ALA220586

Max Phase: Preclinical

Molecular Formula: C108H142N12O44

Molecular Weight: 2312.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C([C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO)N1CCN(c2ccc(-c3c4nc(c(-c5ccc(N6CCN(C(=O)[C@H](O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H](O)CO)CC6)cc5)c5ccc([nH]5)c(-c5ccc(N6CCN(C(=O)[C@H](O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H](O)CO)CC6)cc5)c5nc(c(-c6ccc(N7CCN(C(=O)[C@H](O)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H](O)CO)CC7)cc6)c6ccc3[nH]6)C=C5)C=C4)cc2)CC1

Standard InChI:  InChI=1S/C108H142N12O44/c121-41-65(129)97(161-105-93(149)81(137)77(133)69(45-125)157-105)85(141)89(145)101(153)117-33-25-113(26-34-117)53-9-1-49(2-10-53)73-57-17-19-59(109-57)74(50-3-11-54(12-4-50)114-27-35-118(36-28-114)102(154)90(146)86(142)98(66(130)42-122)162-106-94(150)82(138)78(134)70(46-126)158-106)61-21-23-63(111-61)76(52-7-15-56(16-8-52)116-31-39-120(40-32-116)104(156)92(148)88(144)100(68(132)44-124)164-108-96(152)84(140)80(136)72(48-128)160-108)64-24-22-62(112-64)75(60-20-18-58(73)110-60)51-5-13-55(14-6-51)115-29-37-119(38-30-115)103(155)91(147)87(143)99(67(131)43-123)163-107-95(151)83(139)79(135)71(47-127)159-107/h1-24,65-72,77-100,105-109,112,121-152H,25-48H2/b73-57-,73-58-,74-59-,74-61-,75-60-,75-62-,76-63-,76-64-/t65-,66-,67-,68-,69-,70-,71-,72-,77+,78+,79+,80+,81+,82+,83+,84+,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,105+,106+,107+,108+/m1/s1

Standard InChI Key:  PDTWGBFBXBIIHA-HGWBJWPRSA-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: 2312.36

Molecular Weight (Monoisotopic): 2310.9243

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. Li HP..  (2006)  Study on synthesis and biological activity of a galactosylated piperazinyl porphyrin.,  16  (24): [PMID:16997554] [10.1016/j.bmcl.2006.09.020]

2. Li H, Cao Z, Xiao H.  (2007)  Synthesis of lactosylated piperazinyl porphyrins and their hepatocyte-selective targeting,  16  (1): [10.1007/s00044-007-9007-x]

Source

Source(1):

• Scientific Literature