ID: ALA4554466

Max Phase: Preclinical

Molecular Formula: C43H67N13O9

Molecular Weight: 910.09

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O

Standard InChI:  InChI=1S/C43H67N13O9/c1-7-25(4)35(40(62)53-31(20-28-21-47-23-49-28)41(63)56-18-12-16-32(56)38(60)50-26(5)42(64)65)55-37(59)30(19-27-13-9-8-10-14-27)52-39(61)34(24(2)3)54-36(58)29(51-33(57)22-46-6)15-11-17-48-43(44)45/h8-10,13-14,21,23-26,29-32,34-35,46H,7,11-12,15-20,22H2,1-6H3,(H,47,49)(H,50,60)(H,51,57)(H,52,61)(H,53,62)(H,54,58)(H,55,59)(H,64,65)(H4,44,45,48)/t25-,26+,29-,30-,31-,32-,34-,35-/m0/s1

Standard InChI Key:  TWJHLFTWZPQBGL-IDBRVYLJSA-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: 910.09

Molecular Weight (Monoisotopic): 909.5185

AlogP: -1.62

#Rotatable Bonds: 26

Polar Surface Area: 334.82

Molecular Species: ZWITTERION

HBA: 11

HBD: 12

#RO5 Violations: 3

HBA (Lipinski): 22

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.80

CX Basic pKa: 11.46

CX LogP: -3.67

CX LogD: -4.82

Aromatic Rings: 2

Heavy Atoms: 65

QED Weighted: 0.03

Np Likeness Score: -0.17

References

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

Source

Source(1):

• Patent Bioactivity Data