(S)-1-((R)-1-((2S,5R,8S,11S)-5-((1H-indol-3-yl)methyl)-11-benzamido-2-benzyl-8-methyl-18-(7-nitrobenzo[c][1,2,5]oxadiazol-4-ylamino)-4,7,10,18-tetraoxo-3,6,9,16-tetraazaoctadecane)pyrrolidine-2-carbonyl)-N-((S)-1-amino-1-oxohexan-2-yl)pyrrolidine-2-carboxamide

ID: ALA3360199

PubChem CID: 118724120

Max Phase: Preclinical

Molecular Formula: C60H72N14O12

Molecular Weight: 1181.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNCC(=O)Nc1ccc([N+](=O)[O-])c2nonc12)NC(=O)c1ccccc1)C(N)=O

Standard InChI:  InChI=1S/C60H72N14O12/c1-3-4-22-43(53(61)76)66-58(81)48-25-15-30-72(48)60(83)49-26-16-31-73(49)59(82)46(32-37-17-7-5-8-18-37)69-57(80)45(33-39-34-63-41-23-12-11-21-40(39)41)68-54(77)36(2)64-56(79)44(67-55(78)38-19-9-6-10-20-38)24-13-14-29-62-35-50(75)65-42-27-28-47(74(84)85)52-51(42)70-86-71-52/h5-12,17-21,23,27-28,34,36,43-46,48-49,62-63H,3-4,13-16,22,24-26,29-33,35H2,1-2H3,(H2,61,76)(H,64,79)(H,65,75)(H,66,81)(H,67,78)(H,68,77)(H,69,80)/t36-,43-,44-,45+,46-,48-,49+/m0/s1

Standard InChI Key:  NZMBCWVCQGGYMW-IOPBEYLOSA-N

Molfile:  

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M  CHG  2   3  -1  69   1
M  END

Alternative Forms

1. Parent:

   

   ALA3360199

   ---

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

Calculated Properties

Molecular Weight: 1181.32

Molecular Weight (Monoisotopic): 1180.5454

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. Ma Z, Du L, Li M..  (2014)  Toward fluorescent probes for G-protein-coupled receptors (GPCRs).,  57  (20): [PMID:24983484] [10.1021/jm401823z]

Source

Source(1):

• Scientific Literature