ID: ALA4572408

Max Phase: Preclinical

Molecular Formula: C111H165N33O21

Molecular Weight: 2297.75

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](CCCNC(=N)N)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](CCCNC(=N)N)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](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC1=O

Standard InChI:  InChI=1S/C111H165N33O21/c1-13-61(10)88-103(160)133-79(49-67-52-118-55-124-67)106(163)142-43-19-25-82(142)97(154)127-74(23-17-41-122-110(114)115)92(149)137-86(59(6)7)101(158)131-77(47-65-30-36-71(146)37-31-65)95(152)140-90(63(12)15-3)105(162)135-81(51-69-54-120-57-126-69)108(165)144-45-21-27-84(144)99(156)129-75(24-18-42-123-111(116)117)93(150)138-87(60(8)9)102(159)132-78(48-66-32-38-72(147)39-33-66)96(153)141-89(62(11)14-2)104(161)134-80(50-68-53-119-56-125-68)107(164)143-44-20-26-83(143)98(155)128-73(22-16-40-121-109(112)113)91(148)136-85(58(4)5)100(157)130-76(94(151)139-88)46-64-28-34-70(145)35-29-64/h28-39,52-63,73-90,145-147H,13-27,40-51H2,1-12H3,(H,118,124)(H,119,125)(H,120,126)(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)(H4,112,113,121)(H4,114,115,122)(H4,116,117,123)/t61-,62-,63-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-/m0/s1

Standard InChI Key:  FYEBORDDBAZHAC-WVQZWIELSA-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: 2297.75

Molecular Weight (Monoisotopic): 2296.2858

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