ID: ALA4588946

Max Phase: Preclinical

Molecular Formula: C34H54N12O7

Molecular Weight: 742.88

Molecule Type: Unknown

Representations

Canonical SMILES:  CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O)C(C)C)C(C)C

Standard InChI:  InChI=1S/C34H54N12O7/c1-18(2)27(32(52)43-24(29(35)49)14-21-15-39-17-41-21)46-31(51)25(13-20-8-10-22(47)11-9-20)44-33(53)28(19(3)4)45-30(50)23(42-26(48)16-38-5)7-6-12-40-34(36)37/h8-11,15,17-19,23-25,27-28,38,47H,6-7,12-14,16H2,1-5H3,(H2,35,49)(H,39,41)(H,42,48)(H,43,52)(H,44,53)(H,45,50)(H,46,51)(H4,36,37,40)/t23-,24-,25-,27-,28-/m0/s1

Standard InChI Key:  JZYGWEQFALQYNB-OQWKOXFXSA-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: 742.88

Molecular Weight (Monoisotopic): 742.4238

AlogP: -2.40

#Rotatable Bonds: 22

Polar Surface Area: 311.43

Molecular Species: BASE

HBA: 10

HBD: 12

#RO5 Violations: 2

HBA (Lipinski): 19

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.50

CX Basic pKa: 11.50

CX LogP: -3.22

CX LogD: -6.06

Aromatic Rings: 2

Heavy Atoms: 53

QED Weighted: 0.03

Np Likeness Score: 0.05

References

1.  (2013)  beta-arrestin effectors and compositions and methods of use thereof, 

Source

Source(1):

• Patent Bioactivity Data