CAS RN: 170006-73-2
FTI-277
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8 package records7 with current stock3 grade groups
- Product code: starshine_CAS170006-73-2
- Purity/Analytical Methods: >99.0%
170006-73-2 / methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate
Basic Information
CAS
170006-73-2
Multi CAS
No
Molecular Formula
C22H29N3O3S2
Molecular Weight
447.600000
Exact Mass
447.165034
SMILES
COC(=O)[C@H](CCSC)NC(=O)C1=C(C=C(C=C1)NC[C@H](CS)N)C2=CC=CC=C2
InChI
InChI=1S/C22H29N3O3S2/c1-28-22(27)20(10-11-30-2)25-21(26)18-9-8-17(24-13-16(23)14-29)12-19(18)15-6-4-3-5-7-15/h3-9,12,16,20,24,29H,10-11,13-14,23H2,1-2H3,(H,25,26)/t16-,20+/m1/s1
InChIKey
GKFPROVOIQKYTO-UZLBHIALSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.36
Rotatable bonds
11
H-bond acceptors
7
H-bond donors
4
Molar refractivity
128.47
TPSA
93.45
LogP / Solubility
WLOGP
3.05
MLOGP
2.71
XLogP3
3.2
Consensus LogP
2.99
Log S (ESOL)
-4.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.42
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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