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CAS 104196-68-1 MANZAMINE A molecular structure lightbox
CAS RN: 104196-68-1

MANZAMINE A

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  • Product code: starshine_CAS104196-68-1
  • Purity/Analytical Methods: >99.0%
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104196-68-1 / (1R,2R,4R,5Z,12R,13S,16Z)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol

NCI60_024971 | (1R,2R,12R,13S)-25-(9H-Pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol

Standard CAS: 104196-68-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
104196-68-1
Multi CAS
Yes
Molecular Formula
C36H44N4O
Molecular Weight
548.800000
Exact Mass
548.351512
SMILES
C1CCN2CC[C@H]3C(=C[C@@](CC/C=C\C1)([C@H]4[C@]3(C2)C[C@H]/5N4CCCC/C=C5)O)C6=NC=CC7=C6NC8=CC=CC=C78
InChI
InChI=1S/C36H44N4O/c41-36-18-10-4-1-2-5-11-20-39-22-17-30(35(25-39)23-26-13-7-3-6-12-21-40(26)34(35)36)29(24-36)32-33-28(16-19-37-32)27-14-8-9-15-31(27)38-33/h1,4,7-9,13-16,19,24,26,30,34,38,41H,2-3,5-6,10-12,17-18,20-23,25H2/b4-1-,13-7-/t26-,30-,34+,35-,36-/m0/s1
InChIKey
FUCSLKWLLSEMDQ-MKYGIPPKSA-N
Synonyms
NCI60_024971 (1R,2R,12R,13S)-25-(9H-Pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
13
Fraction Csp3
0.53
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
167.62
TPSA
55.39

LogP / Solubility

WLOGP
6.86
MLOGP
6.07
XLogP3
5.7
Consensus LogP
6.21
Log S (ESOL)
-7.73
Class (ESOL)
Insoluble
Log S (Ali)
-9.01
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.04
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.2

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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