ID: ALA4588454

Max Phase: Preclinical

Molecular Formula: C43H65N13O12

Molecular Weight: 956.07

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O

Standard InChI:  InChI=1S/C43H65N13O12/c1-5-23(4)35(41(67)53-30(17-25-19-47-21-50-25)42(68)56-15-7-9-31(56)39(65)49-20-33(60)61)55-38(64)29(16-24-10-12-26(57)13-11-24)52-40(66)34(22(2)3)54-37(63)28(8-6-14-48-43(45)46)51-36(62)27(44)18-32(58)59/h10-13,19,21-23,27-31,34-35,57H,5-9,14-18,20,44H2,1-4H3,(H,47,50)(H,49,65)(H,51,62)(H,52,66)(H,53,67)(H,54,63)(H,55,64)(H,58,59)(H,60,61)(H4,45,46,48)/t23-,27-,28-,29-,30-,31-,34-,35-/m0/s1

Standard InChI Key:  LHGCUVPUBNGERS-FVSPLASQSA-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: 956.07

Molecular Weight (Monoisotopic): 955.4876

AlogP: -2.72

#Rotatable Bonds: 27

Polar Surface Area: 406.34

Molecular Species: ZWITTERION

HBA: 13

HBD: 14

#RO5 Violations: 3

HBA (Lipinski): 25

HBD (Lipinski): 16

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.51

CX Basic pKa: 11.45

CX LogP: -7.44

CX LogD: -7.41

Aromatic Rings: 2

Heavy Atoms: 68

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