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CAS 117592-45-7 alpha-Casozepine molecular structure lightbox
CAS RN: 117592-45-7

alpha-Casozepine

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  • Product code: starshine_CAS117592-45-7
  • Purity/Analytical Methods: >99.0%
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117592-45-7 / (4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid

alpha-Casozepine | lactium | I24KIH8EZS

Standard CAS: 117592-45-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
117592-45-7
Multi CAS
Yes
Molecular Formula
C60H94N14O16
Molecular Weight
1267.500000
Exact Mass
1266.697223
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=C(C=C2)O)N
InChI
InChI=1S/C60H94N14O16/c1-31(2)24-43(71-51(81)39(61)28-35-11-15-37(75)16-12-35)52(82)66-30-49(78)67-47(29-36-13-17-38(76)18-14-36)58(88)74-44(25-32(3)4)55(85)69-41(20-22-50(79)80)53(83)68-40(19-21-48(62)77)54(84)72-46(27-34(7)8)57(87)73-45(26-33(5)6)56(86)70-42(59(89)90)10-9-23-65-60(63)64/h11-18,31-34,39-47,75-76H,9-10,19-30,61H2,1-8H3,(H2,62,77)(H,66,82)(H,67,78)(H,68,83)(H,69,85)(H,70,86)(H,71,81)(H,72,84)(H,73,87)(H,74,88)(H,79,80)(H,89,90)(H4,63,64,65)/t39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1
InChIKey
SKGURMFKEAFAGD-CSYZDTNESA-N
Synonyms
alpha-Casozepine lactium I24KIH8EZS ZYLKENE RefChem:111116

Computed Properties

Structural Parameters

Heavy atom count
90
Aromatic heavy atom count
12
Fraction Csp3
0.58
Rotatable bonds
41
H-bond acceptors
16
H-bond donors
17
Molar refractivity
330.72
TPSA
510.47

LogP / Solubility

WLOGP
-1.34
MLOGP
-1.05
XLogP3
-0.8
Consensus LogP
-1.06
Log S (ESOL)
-4.25
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.98
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.7
Class (SILICOS-IT)
Insoluble

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)
-11.4

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8.5

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