CAS RN: 124001-41-8
ICI 216,140
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250101 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS124001-41-8
- Purity/Analytical Methods: >99.0%
124001-41-8 / (2S)-N-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(2-methylpropanoylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]-4-methyl-2-(methylamino)pentanamide
Basic Information
CAS
124001-41-8
Multi CAS
No
Molecular Formula
C45H65N13O8
Molecular Weight
916.100000
Exact Mass
915.507906
SMILES
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)NC(=O)[C@H](CC(C)C)NC)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC4=CN=CN4)NC(=O)C(C)C
InChI
InChI=1S/C45H65N13O8/c1-23(2)14-33(46-9)41(62)58-44(65)36(17-30-20-48-22-51-30)55-39(60)26(7)53-45(66)37(24(3)4)57-40(61)27(8)52-42(63)34(15-28-18-49-32-13-11-10-12-31(28)32)56-43(64)35(54-38(59)25(5)6)16-29-19-47-21-50-29/h10-13,18-27,33-37,46,49H,14-17H2,1-9H3,(H,47,50)(H,48,51)(H,52,63)(H,53,66)(H,54,59)(H,55,60)(H,56,64)(H,57,61)(H,58,62,65)/t26-,27+,33+,34+,35+,36+,37+/m1/s1
InChIKey
MMMVZBYIVKTYLE-QHOQUQLNSA-N
Computed Properties
Structural Parameters
Heavy atom count
66
Aromatic heavy atom count
19
Fraction Csp3
0.51
Rotatable bonds
24
H-bond acceptors
11
H-bond donors
11
Molar refractivity
244.65
TPSA
305.95
LogP / Solubility
WLOGP
0.18
MLOGP
0.24
XLogP3
2.4
Consensus LogP
0.94
Log S (ESOL)
-4.26
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.64
Class (SILICOS-IT)
Insoluble
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)
-8.18
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
8
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