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CAS 117756-27-1 N-SUCCINYL-ALA-PHE-LYS 7-AMIDO-4-METHYLCOUMARIN ACETATE SALT molecular structure lightbox
CAS RN: 117756-27-1

N-SUCCINYL-ALA-PHE-LYS 7-AMIDO-4-METHYLCOUMARIN ACETATE SALT

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  • Product code: starshine_CAS117756-27-1
  • Purity/Analytical Methods: >99.0%
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117756-27-1 / acetic acid;4-[[1-[[1-[[6-amino-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

DTXSID80657571 | N-(3-Carboxypropanoyl)alanylphenylalanyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)lysinamide--acetic acid (1/1) | RefChem:361274

Standard CAS: 117756-27-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
117756-27-1
Multi CAS
Yes
Molecular Formula
C34H43N5O10
Molecular Weight
681.700000
Exact Mass
681.300993
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)C(CCCCN)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(C)NC(=O)CCC(=O)O.CC(=O)O
InChI
InChI=1S/C32H39N5O8.C2H4O2/c1-19-16-29(41)45-26-18-22(11-12-23(19)26)35-31(43)24(10-6-7-15-33)36-32(44)25(17-21-8-4-3-5-9-21)37-30(42)20(2)34-27(38)13-14-28(39)40;1-2(3)4/h3-5,8-9,11-12,16,18,20,24-25H,6-7,10,13-15,17,33H2,1-2H3,(H,34,38)(H,35,43)(H,36,44)(H,37,42)(H,39,40);1H3,(H,3,4)
InChIKey
YSFJDCMZVSMICC-UHFFFAOYSA-N
Synonyms
DTXSID80657571 N-(3-Carboxypropanoyl)alanylphenylalanyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)lysinamide--acetic acid (1/1) RefChem:361274 DTXCID80608321 N-Succinyl-Ala-Phe-Lys 7-amido-4-methylcoumarin acetate salt

Computed Properties

Structural Parameters

Heavy atom count
49
Aromatic heavy atom count
16
Fraction Csp3
0.38
Rotatable bonds
16
H-bond acceptors
9
H-bond donors
7
Molar refractivity
180.55
TPSA
247.23

LogP / Solubility

WLOGP
1.84
MLOGP
1.68
XLogP3
1.84
Consensus LogP
1.79
Log S (ESOL)
-4.41
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.48
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.54
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.57

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
5.5

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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