CAS RN: 126985-97-5
LocustatachykininI
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251220 | 1mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS126985-97-5
- Purity/Analytical Methods: >99.0%
126985-97-5 / (2S)-1-(2-aminoacetyl)-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
Basic Information
CAS
126985-97-5
Multi CAS
No
Molecular Formula
C43H63N13O11
Molecular Weight
938.000000
Exact Mass
937.477000
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N)NC(=O)CNC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]3CCCN3C(=O)CN
InChI
InChI=1S/C43H63N13O11/c1-24(2)36(42(67)52-28(37(45)62)10-6-16-48-43(46)47)55-34(60)22-49-38(63)29(19-26-12-14-27(58)15-13-26)53-40(65)30(18-25-8-4-3-5-9-25)51-33(59)21-50-39(64)31(23-57)54-41(66)32-11-7-17-56(32)35(61)20-44/h3-5,8-9,12-15,24,28-32,36,57-58H,6-7,10-11,16-23,44H2,1-2H3,(H2,45,62)(H,49,63)(H,50,64)(H,51,59)(H,52,67)(H,53,65)(H,54,66)(H,55,60)(H4,46,47,48)/t28-,29-,30-,31-,32-,36-/m0/s1
InChIKey
QVHUTTNZGVKOKQ-LINCNNNZSA-N
Computed Properties
Structural Parameters
Heavy atom count
67
Aromatic heavy atom count
12
Fraction Csp3
0.49
Rotatable bonds
26
H-bond acceptors
13
H-bond donors
13
Molar refractivity
242.45
TPSA
397.98
LogP / Solubility
WLOGP
-5.03
MLOGP
-4.34
XLogP3
-2.8
Consensus LogP
-4.06
Log S (ESOL)
-0.9
Class (ESOL)
Very soluble
Log S (Ali)
-3.62
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.7
Class (SILICOS-IT)
Slightly 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)
-12.01
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
7
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