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CAS 1196800-40-4 PTK0796 Methanesulfonate molecular structure lightbox
CAS RN: 1196800-40-4

PTK0796 Methanesulfonate

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Batchno.20250726 2mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1196800-40-4
  • Purity/Analytical Methods: >99.0%
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1196800-40-4 / (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methanesulfonic acid

Omadacycline (mesylate) | Omadacycline mesylate | (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methanesulfonic acid

Standard CAS: 1196800-40-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1196800-40-4
Multi CAS
Yes
Molecular Formula
C30H44N4O10S
Molecular Weight
652.800000
Exact Mass
652.277815
SMILES
CC(C)(C)CNCC1=CC(=C2C[C@H]3C[C@H]4[C@@H](C(=O)C(=C([C@]4(C(=O)C3=C(C2=C1O)O)O)O)C(=O)N)N(C)C)N(C)C.CS(=O)(=O)O
InChI
InChI=1S/C29H40N4O7.CH4O3S/c1-28(2,3)12-31-11-14-10-17(32(4)5)15-8-13-9-16-21(33(6)7)24(36)20(27(30)39)26(38)29(16,40)25(37)18(13)23(35)19(15)22(14)34;1-5(2,3)4/h10,13,16,21,31,34-35,38,40H,8-9,11-12H2,1-7H3,(H2,30,39);1H3,(H,2,3,4)/t13-,16-,21-,29-;/m0./s1
InChIKey
BRTZQVQPPVIFKG-XGLFQKEBSA-N
Synonyms
Omadacycline (mesylate) Omadacycline mesylate (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methanesulfonic acid PTK 0796 mesylate orb1689905

Computed Properties

Structural Parameters

Heavy atom count
45
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
6
H-bond acceptors
12
H-bond donors
7
Molar refractivity
167.21
TPSA
231.03

LogP / Solubility

WLOGP
0.67
MLOGP
0.64
XLogP3
0.67
Consensus LogP
0.66
Log S (ESOL)
-4.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.18
Class (SILICOS-IT)
Slightly 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)
-6.23

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5

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