ID: ALA3360198

Max Phase: Preclinical

Molecular Formula: C62H71N13O11

Molecular Weight: 1174.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNc1ccc([N+](=O)[O-])c2nonc12)NC(=O)c1ccccc1)C(N)=O

Standard InChI:  InChI=1S/C62H71N13O11/c1-3-4-26-46(55(63)76)67-61(82)52-29-18-33-74(52)62(83)50(35-40-21-10-6-11-22-40)71-59(80)48(34-39-19-8-5-9-20-39)70-60(81)49(36-42-37-65-44-27-15-14-25-43(42)44)69-56(77)38(2)66-58(79)47(68-57(78)41-23-12-7-13-24-41)28-16-17-32-64-45-30-31-51(75(84)85)54-53(45)72-86-73-54/h5-15,19-25,27,30-31,37-38,46-50,52,64-65H,3-4,16-18,26,28-29,32-36H2,1-2H3,(H2,63,76)(H,66,79)(H,67,82)(H,68,78)(H,69,77)(H,70,81)(H,71,80)/t38-,46-,47-,48-,49+,50+,52-/m0/s1

Standard InChI Key:  JHTXOAZTMAHWSM-UITSJQIPSA-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: 1174.33

Molecular Weight (Monoisotopic): 1173.5396

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