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CAS 1160295-21-5 Sulfamic acid [(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl ester hydrochloride molecular structure lightbox
CAS RN: 1160295-21-5

Sulfamic acid [(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl ester hydrochloride

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7 package records6 with current stock2 grade groups
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Batchno.20260131 1mg / 5mg Out of stock 5-7 business days Inquiry
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  • Product code: starshine_CAS1160295-21-5
  • Purity/Analytical Methods: >99.0%
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1160295-21-5 / [(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate;hydrochloride

Pevonedistat Hydrochloride | MLN4924 hydrochloride | MLN-4924 hydrochloride

Standard CAS: 1160295-21-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1160295-21-5
Multi CAS
Yes
Molecular Formula
C21H26ClN5O4S
Molecular Weight
480.000000
Exact Mass
479.139403
SMILES
C1CC2=CC=CC=C2[C@H]1NC3=C4C=CN(C4=NC=N3)[C@@H]5C[C@H]([C@H](C5)O)COS(=O)(=O)N.Cl
InChI
InChI=1S/C21H25N5O4S.ClH/c22-31(28,29)30-11-14-9-15(10-19(14)27)26-8-7-17-20(23-12-24-21(17)26)25-18-6-5-13-3-1-2-4-16(13)18;/h1-4,7-8,12,14-15,18-19,27H,5-6,9-11H2,(H2,22,28,29)(H,23,24,25);1H/t14-,15+,18-,19-;/m0./s1
InChIKey
HJKDNNXKYODZJI-BVMPOVDASA-N
Synonyms
Pevonedistat Hydrochloride MLN4924 hydrochloride MLN-4924 hydrochloride MLN 4924 hydrochloride Pevonedistat HCl

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
15
Fraction Csp3
0.43
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
3
Molar refractivity
122.73
TPSA
132.36

LogP / Solubility

WLOGP
2.48
MLOGP
2.22
XLogP3
2.48
Consensus LogP
2.39
Log S (ESOL)
-4.33
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.29
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.56
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.88

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5

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