ID: ALA4518530

Max Phase: Preclinical

Molecular Formula: C45H71N13O10

Molecular Weight: 954.14

Molecule Type: Unknown

Representations

Canonical SMILES:  CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)[C@@H](C)CC)C(=O)O

Standard InChI:  InChI=1S/C45H71N13O10/c1-7-11-31(44(67)68)53-40(63)34-13-10-19-58(34)43(66)33(21-28-22-49-24-51-28)55-42(65)37(26(5)8-2)57-39(62)32(20-27-14-16-29(59)17-15-27)54-41(64)36(25(3)4)56-38(61)30(52-35(60)23-48-6)12-9-18-50-45(46)47/h14-17,22,24-26,30-34,36-37,48,59H,7-13,18-21,23H2,1-6H3,(H,49,51)(H,52,60)(H,53,63)(H,54,64)(H,55,65)(H,56,61)(H,57,62)(H,67,68)(H4,46,47,50)/t26-,30-,31-,32-,33-,34-,36-,37-/m0/s1

Standard InChI Key:  FYJNEFRJQDIQCJ-LMXUZNBISA-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: 954.14

Molecular Weight (Monoisotopic): 953.5447

AlogP: -1.13

#Rotatable Bonds: 28

Polar Surface Area: 355.05

Molecular Species: ZWITTERION

HBA: 12

HBD: 13

#RO5 Violations: 3

HBA (Lipinski): 23

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.92

CX Basic pKa: 11.47

CX LogP: -3.22

CX LogD: -4.16

Aromatic Rings: 2

Heavy Atoms: 68

QED Weighted: 0.03

Np Likeness Score: -0.05

References

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

Source

Source(1):

• Patent Bioactivity Data