CAS RN: 2007955-07-7
(S)-2-((S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-ylcarbamoyl)-4-methylpenty((R)-1-amino-3-phenylpropyl)phosphinic acid
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS2007955-07-7
- Purity/Analytical Methods: >99.0%
2007955-07-7 / [(2S)-2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-4-methylpentyl]-[(1R)-1-amino-3-phenylpropyl]phosphinic acid
Basic Information
CAS
2007955-07-7
Multi CAS
No
Molecular Formula
C27H37N4O4P
Molecular Weight
512.600000
Exact Mass
512.255243
SMILES
CC(C)C[C@H](CP(=O)([C@H](CCC1=CC=CC=C1)N)O)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N
InChI
InChI=1S/C27H37N4O4P/c1-18(2)14-21(17-36(34,35)25(28)13-12-19-8-4-3-5-9-19)27(33)31-24(26(29)32)15-20-16-30-23-11-7-6-10-22(20)23/h3-11,16,18,21,24-25,30H,12-15,17,28H2,1-2H3,(H2,29,32)(H,31,33)(H,34,35)/t21-,24+,25-/m1/s1
InChIKey
QKFOTLXPIIESQI-IEZKXTBUSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
15
Fraction Csp3
0.41
Rotatable bonds
13
H-bond acceptors
4
H-bond donors
5
Molar refractivity
143.5
TPSA
151.3
LogP / Solubility
WLOGP
3.53
MLOGP
3.14
Consensus LogP
2.22
Log S (ESOL)
-4.69
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.31
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.48
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)
-3.34
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
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