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CAS RN: 1417329-24-8
MM-102
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260209 | 2mg / 10mg / 25mg | Confirm by inquiry | Shanghai, Shandong | Inquiry |
- Product code: starshine_CAS1417329-24-8
- Purity/Analytical Methods: >99.0%
1417329-24-8 / N-[bis(4-fluorophenyl)methyl]-1-[[(2S)-5-(diaminomethylideneamino)-2-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]pentanoyl]amino]cyclopentane-1-carboxamide
Basic Information
CAS
1417329-24-8
Multi CAS
No
Molecular Formula
C35H49F2N7O4
Molecular Weight
669.800000
Exact Mass
669.381409
SMILES
CCC(CC)(C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC1(CCCC1)C(=O)NC(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)NC(=O)C(C)C
InChI
InChI=1S/C35H49F2N7O4/c1-5-34(6-2,43-29(45)22(3)4)31(47)41-27(10-9-21-40-33(38)39)30(46)44-35(19-7-8-20-35)32(48)42-28(23-11-15-25(36)16-12-23)24-13-17-26(37)18-14-24/h11-18,22,27-28H,5-10,19-21H2,1-4H3,(H,41,47)(H,42,48)(H,43,45)(H,44,46)(H4,38,39,40)/t27-/m0/s1
InChIKey
RZKSQRIPRKWVBU-MHZLTWQESA-N
Computed Properties
Structural Parameters
Heavy atom count
48
Aromatic heavy atom count
12
Fraction Csp3
0.51
Rotatable bonds
16
H-bond acceptors
5
H-bond donors
6
Molar refractivity
180.26
TPSA
180.8
LogP / Solubility
WLOGP
3.47
MLOGP
3.11
XLogP3
3.9
Consensus LogP
3.49
Log S (ESOL)
-5.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.56
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.81
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.34
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
4.5
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