CAS RN: 1088543-62-7
AZP-531
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock1 grade group
- Product code: starshine_CAS1088543-62-7
- Purity/Analytical Methods: >99.0%
1088543-62-7 / 3-[(3S,6S,9S,12S,15S,18S,21S,24S)-6,15-bis(3-amino-3-oxopropyl)-12-[3-(diaminomethylideneamino)propyl]-3-(hydroxymethyl)-18-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20,23-octaoxo-9-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-21-yl]propanoic acid
AZP-531 | Livoletide | livoletida
Basic Information
CAS
1088543-62-7
Multi CAS
Yes
Molecular Formula
C40H63N15O13
Molecular Weight
962.000000
Exact Mass
961.472977
SMILES
CC(C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCN=C(N)N)CCC(=O)N)CC3=CN=CN3)CCC(=O)O)CO)CCC(=O)N
InChI
InChI=1S/C40H63N15O13/c1-19(2)31-38(67)51-23(8-11-29(42)58)34(63)53-26(17-56)39(68)55-14-4-6-27(55)37(66)50-24(9-12-30(59)60)33(62)52-25(15-20-16-45-18-47-20)36(65)49-22(7-10-28(41)57)32(61)48-21(35(64)54-31)5-3-13-46-40(43)44/h16,18-19,21-27,31,56H,3-15,17H2,1-2H3,(H2,41,57)(H2,42,58)(H,45,47)(H,48,61)(H,49,65)(H,50,66)(H,51,67)(H,52,62)(H,53,63)(H,54,64)(H,59,60)(H4,43,44,46)/t21-,22-,23-,24-,25-,26-,27-,31-/m0/s1
InChIKey
JXPWLIYXIWGWSA-CLBRJLNISA-N
Synonyms
AZP-531
Livoletide
livoletida
AZP531
AZP 531
Computed Properties
Structural Parameters
Heavy atom count
68
Aromatic heavy atom count
5
Fraction Csp3
0.62
Rotatable bonds
17
H-bond acceptors
14
H-bond donors
14
Molar refractivity
236.1
TPSA
460.8
LogP / Solubility
WLOGP
-6.55
MLOGP
-5.67
XLogP3
-5.5
Consensus LogP
-5.91
Log S (ESOL)
-0.61
Class (ESOL)
Very soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.52
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-13.24
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9.5
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