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CAS 2070009-30-0 CEP-28122 molecular structure lightbox
CAS RN: 2070009-30-0

CEP-28122

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2070009-30-0 / (1S,2S,3R,4R)-3-[[5-chloro-2-[[(7S)-4-methoxy-7-morpholin-4-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;methanesulfonic acid

CEP-28122 mesylate salt | CEP-28122 (mesylate salt) | (1S,2S,3R,4R)-3-[[5-chloro-2-[[(7S)-4-methoxy-7-morpholin-4-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;methanesulfonic acid

Standard CAS: 2070009-30-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2070009-30-0
Multi CAS
No
Molecular Formula
C29H39CLN6O6S
Molecular Weight
635.200000
Exact Mass
634.234032
SMILES
COC1=C(C=CC2=C1CCC(CC2)N3CCOCC3)NC4=NC=C(C(=N4)NC5C6CC(C5C(=O)N)C=C6)Cl.CS(=O)(=O)O
InChI
InChI=1S/C28H35ClN6O3.CH4O3S/c1-37-25-20-8-7-19(35-10-12-38-13-11-35)6-4-16(20)5-9-22(25)32-28-31-15-21(29)27(34-28)33-24-18-3-2-17(14-18)23(24)26(30)36;1-5(2,3)4/h2-3,5,9,15,17-19,23-24H,4,6-8,10-14H2,1H3,(H2,30,36)(H2,31,32,33,34);1H3,(H,2,3,4)/t17-,18+,19+,23+,24-;/m1./s1
InChIKey
PIIIZYXUYVVFSN-WWQCAQLDSA-N
Synonyms
CEP-28122 mesylate salt CEP-28122 (mesylate salt) (1S,2S,3R,4R)-3-[[5-chloro-2-[[(7S)-4-methoxy-7-morpholin-4-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;methanesulfonic acid CEP-28122 mesaylate orb1309847

Computed Properties

Structural Parameters

Heavy atom count
43
Aromatic heavy atom count
12
Fraction Csp3
0.55
Rotatable bonds
7
H-bond acceptors
10
H-bond donors
4
Molar refractivity
164.45
TPSA
169

LogP / Solubility

WLOGP
3.05
MLOGP
2.74
XLogP3
3.05
Consensus LogP
2.95
Log S (ESOL)
-5.45
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.97
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.16
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)
-4.43

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
10

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