ID: ALA4515848

Max Phase: Preclinical

Molecular Formula: C44H69N13O10

Molecular Weight: 940.12

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](C)NC)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/C44H69N13O10/c1-8-24(4)35(41(64)54-32(20-28-21-48-22-50-28)42(65)57-18-10-12-33(57)39(62)51-26(6)43(66)67)56-38(61)31(19-27-13-15-29(58)16-14-27)53-40(63)34(23(2)3)55-37(60)30(11-9-17-49-44(45)46)52-36(59)25(5)47-7/h13-16,21-26,30-35,47,58H,8-12,17-20H2,1-7H3,(H,48,50)(H,51,62)(H,52,59)(H,53,63)(H,54,64)(H,55,60)(H,56,61)(H,66,67)(H4,45,46,49)/t24-,25-,26+,30-,31-,32-,33-,34-,35-/m0/s1

Standard InChI Key:  NGVJFCSAEWHFBV-ZWOKYPKOSA-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: 940.12

Molecular Weight (Monoisotopic): 939.5290

AlogP: -1.52

#Rotatable Bonds: 26

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: 3.80

CX Basic pKa: 11.47

CX LogP: -3.64

CX LogD: -4.65

Aromatic Rings: 2

Heavy Atoms: 67

QED Weighted: 0.03

Np Likeness Score: -0.02

References

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

Source

Source(1):

• Patent Bioactivity Data