ID: ALA414807

Max Phase: Preclinical

Molecular Formula: C92H113N17O25S3

Molecular Weight: 1953.21

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H](O)[C@H](NC(=O)[C@H]1CSSC[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCC/N=C(/S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]([C@@H](C)O)C(=O)N1)C(=O)O

Standard InChI:  InChI=1S/C92H113N17O25S3/c1-51(110)79-88(129)103-72(87(128)105-80(52(2)111)89(130)131)50-137-136-49-71(86(127)100-69(39-54-18-21-57(112)22-19-54)83(124)101-70(40-55-44-95-65-15-7-6-14-60(55)65)85(126)98-67(82(123)104-79)16-8-10-28-93)102-84(125)68(38-53-12-4-3-5-13-53)99-81(122)66(97-75(115)45-106-30-32-107(46-76(116)117)34-36-109(48-78(120)121)37-35-108(33-31-106)47-77(118)119)17-9-11-29-94-91(135)96-56-20-25-62-61(41-56)90(132)134-92(62)63-26-23-58(113)42-73(63)133-74-43-59(114)24-27-64(74)92/h3-7,12-15,18-27,41-44,51-52,66-72,79-80,95,110-114H,8-11,16-17,28-40,45-50,93H2,1-2H3,(H,97,115)(H,98,126)(H,99,122)(H,100,127)(H,101,124)(H,102,125)(H,103,129)(H,104,123)(H,105,128)(H,116,117)(H,118,119)(H,120,121)(H,130,131)(H2,94,96,135)/t51-,52-,66?,67+,68-,69+,70-,71+,72-,79-,80+/m1/s1

Standard InChI Key:  KRQJBXNKIMUPOU-UYEPXEHHSA-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: 1953.21

Molecular Weight (Monoisotopic): 1951.7256

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. Achilefu S, Jimenez HN, Dorshow RB, Bugaj JE, Webb EG, Wilhelm RR, Rajagopalan R, Johler J, Erion JL..  (2002)  Synthesis, in vitro receptor binding, and in vivo evaluation of fluorescein and carbocyanine peptide-based optical contrast agents.,  45  (10): [PMID:11985468] [10.1021/jm010519l]

Source

Source(1):

• Scientific Literature