ID: ALA4551317

Max Phase: Preclinical

Molecular Formula: C120H156N24O21

Molecular Weight: 2270.71

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC1=O

Standard InChI:  InChI=1S/C120H156N24O21/c1-13-70(10)100-115(160)133-91(58-79-61-121-64-124-79)118(163)142-49-25-34-94(142)109(154)127-86(53-74-30-21-17-22-31-74)104(149)137-98(68(6)7)113(158)131-89(56-77-39-45-83(146)46-40-77)107(152)140-102(72(12)15-3)117(162)135-93(60-81-63-123-66-126-81)120(165)144-51-27-36-96(144)111(156)129-87(54-75-32-23-18-24-33-75)105(150)138-99(69(8)9)114(159)132-90(57-78-41-47-84(147)48-42-78)108(153)141-101(71(11)14-2)116(161)134-92(59-80-62-122-65-125-80)119(164)143-50-26-35-95(143)110(155)128-85(52-73-28-19-16-20-29-73)103(148)136-97(67(4)5)112(157)130-88(106(151)139-100)55-76-37-43-82(145)44-38-76/h16-24,28-33,37-48,61-72,85-102,145-147H,13-15,25-27,34-36,49-60H2,1-12H3,(H,121,124)(H,122,125)(H,123,126)(H,127,154)(H,128,155)(H,129,156)(H,130,157)(H,131,158)(H,132,159)(H,133,160)(H,134,161)(H,135,162)(H,136,148)(H,137,149)(H,138,150)(H,139,151)(H,140,152)(H,141,153)/t70-,71-,72-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-/m0/s1

Standard InChI Key:  OVKACQBTHNEPTI-MWULAXJTSA-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: 2270.71

Molecular Weight (Monoisotopic): 2269.1877

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.  (2013)  beta-arrestin effectors and compositions and methods of use thereof, 

Source

Source(1):

• Patent Bioactivity Data