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CAS 685543-66-2 RR-11a analog molecular structure lightbox
CAS RN: 685543-66-2

RR-11a analog

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3 package records0 with current stock2 grade groups
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  • Product code: starshine_CAS685543-66-2
  • Purity/Analytical Methods: >99.0%
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685543-66-2 / ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate

Standard CAS: 685543-66-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
685543-66-2
Multi CAS
No
Molecular Formula
C22H29N5O8
Molecular Weight
491.500000
Exact Mass
491.201613
InChI
InChI=1S/C22H29N5O8/c1-4-34-19(30)11-10-18(29)27(12-17(23)28)26-21(32)15(3)24-20(31)14(2)25-22(33)35-13-16-8-6-5-7-9-16/h5-11,14-15H,4,12-13H2,1-3H3,(H2,23,28)(H,24,31)(H,25,33)(H,26,32)/b11-10+/t14-,15-/m0/s1
InChIKey
YGVKPQSVBJEMMQ-BWLFODOESA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
11
H-bond acceptors
8
H-bond donors
4
Molar refractivity
121.65
TPSA
186.23

LogP / Solubility

WLOGP
-0.73
MLOGP
-0.61
Consensus LogP
-0.45
Log S (ESOL)
-1.83
Class (ESOL)
Soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.57
Class (SILICOS-IT)
Poorly 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)
-6.24

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
3.5

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