ID: ALA4561366

Max Phase: Preclinical

Molecular Formula: C40H52N8O7

Molecular Weight: 756.90

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)NC1=O

Standard InChI:  InChI=1S/C40H52N8O7/c1-5-24(4)34-39(54)45-31(20-27-21-41-22-42-27)40(55)48-17-9-12-32(48)37(52)43-29(18-25-10-7-6-8-11-25)35(50)46-33(23(2)3)38(53)44-30(36(51)47-34)19-26-13-15-28(49)16-14-26/h6-8,10-11,13-16,21-24,29-34,49H,5,9,12,17-20H2,1-4H3,(H,41,42)(H,43,52)(H,44,53)(H,45,54)(H,46,50)(H,47,51)/t24-,29-,30-,31-,32-,33-,34-/m0/s1

Standard InChI Key:  YNTHWMGRAUMNFY-KOQODJNWSA-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: 756.90

Molecular Weight (Monoisotopic): 756.3959

AlogP: 1.27

#Rotatable Bonds: 9

Polar Surface Area: 214.72

Molecular Species: NEUTRAL

HBA: 8

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.44

CX Basic pKa: 6.74

CX LogP: 1.51

CX LogD: 1.44

Aromatic Rings: 3

Heavy Atoms: 55

QED Weighted: 0.17

Np Likeness Score: 0.82

References

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

Source

Source(1):

• Patent Bioactivity Data