ID: ALA4560224

Max Phase: Preclinical

Molecular Formula: C40H64N16O8

Molecular Weight: 897.06

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](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(N)=O)C(C)C

Standard InChI:  InChI=1S/C40H64N16O8/c1-22(2)32(55-35(61)26(51-31(58)20-46-3)7-4-14-48-39(42)43)37(63)53-28(17-23-10-12-25(57)13-11-23)36(62)52-27(8-5-15-49-40(44)45)34(60)54-29(18-24-19-47-21-50-24)38(64)56-16-6-9-30(56)33(41)59/h10-13,19,21-22,26-30,32,46,57H,4-9,14-18,20H2,1-3H3,(H2,41,59)(H,47,50)(H,51,58)(H,52,62)(H,53,63)(H,54,60)(H,55,61)(H4,42,43,48)(H4,44,45,49)/t26-,27-,28-,29-,30-,32-/m0/s1

Standard InChI Key:  RSJQKOKDULPIQY-RUAREOIKSA-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: 897.06

Molecular Weight (Monoisotopic): 896.5093

AlogP: -3.80

#Rotatable Bonds: 26

Polar Surface Area: 393.64

Molecular Species: BASE

HBA: 12

HBD: 15

#RO5 Violations: 3

HBA (Lipinski): 24

HBD (Lipinski): 18

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.55

CX Basic pKa: 11.81

CX LogP: -5.64

CX LogD: -10.53

Aromatic Rings: 2

Heavy Atoms: 64

QED Weighted: 0.02

Np Likeness Score: -0.04

References

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

Source

Source(1):

• Patent Bioactivity Data