ID: ALA4522038

Max Phase: Preclinical

Molecular Formula: C43H60N12O10

Molecular Weight: 905.03

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](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)O)C(C)C

Standard InChI:  InChI=1S/C43H60N12O10/c1-24(2)36(54-37(59)30(50-35(58)22-46-3)6-4-16-48-43(44)45)40(62)52-32(19-26-10-14-29(57)15-11-26)38(60)51-31(18-25-8-12-28(56)13-9-25)39(61)53-33(20-27-21-47-23-49-27)41(63)55-17-5-7-34(55)42(64)65/h8-15,21,23-24,30-34,36,46,56-57H,4-7,16-20,22H2,1-3H3,(H,47,49)(H,50,58)(H,51,60)(H,52,62)(H,53,61)(H,54,59)(H,64,65)(H4,44,45,48)/t30-,31-,32-,33-,34-,36-/m0/s1

Standard InChI Key:  URSCTGCNWIXQDM-PITCCTKHSA-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: 905.03

Molecular Weight (Monoisotopic): 904.4555

AlogP: -1.51

#Rotatable Bonds: 24

Polar Surface Area: 346.18

Molecular Species: ZWITTERION

HBA: 12

HBD: 13

#RO5 Violations: 3

HBA (Lipinski): 22

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.63

CX Basic pKa: 11.48

CX LogP: -3.75

CX LogD: -4.57

Aromatic Rings: 3

Heavy Atoms: 65

QED Weighted: 0.03

Np Likeness Score: 0.01

References

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

Source

Source(1):

• Patent Bioactivity Data