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CAS 210557-94-1 Z-D-ARG(MTR)-OH CHA molecular structure lightbox
CAS RN: 210557-94-1

Z-D-ARG(MTR)-OH CHA

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260512 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS210557-94-1
  • Purity/Analytical Methods: >99.0%
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210557-94-1 / (2R)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid;cyclohexanamine

Standard CAS: 210557-94-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
210557-94-1
Multi CAS
No
Molecular Formula
C30H45N5O7S
Molecular Weight
619.800000
Exact Mass
619.303970
SMILES
CC1=CC(=C(C(=C1S(=O)(=O)NC(=NCCC[C@H](C(=O)O)NC(=O)OCC2=CC=CC=C2)N)C)C)OC.C1CCC(CC1)N
InChI
InChI=1S/C24H32N4O7S.C6H13N/c1-15-13-20(34-4)16(2)17(3)21(15)36(32,33)28-23(25)26-12-8-11-19(22(29)30)27-24(31)35-14-18-9-6-5-7-10-18;7-6-4-2-1-3-5-6/h5-7,9-10,13,19H,8,11-12,14H2,1-4H3,(H,27,31)(H,29,30)(H3,25,26,28);6H,1-5,7H2/t19-;/m1./s1
InChIKey
MDRGEGBEEQDQPG-FSRHSHDFSA-N

Computed Properties

Structural Parameters

Heavy atom count
43
Aromatic heavy atom count
12
Fraction Csp3
0.5
Rotatable bonds
11
H-bond acceptors
8
H-bond donors
5
Molar refractivity
165.5
TPSA
195.43

LogP / Solubility

WLOGP
3.65
MLOGP
3.26
XLogP3
3.65
Consensus LogP
3.52
Log S (ESOL)
-5.46
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.28
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.04
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)
-3.91

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
4.5

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