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CAS 74874-09-2 Argatroban-5 molecular structure lightbox
CAS RN: 74874-09-2

Argatroban-5

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250609 5g Out of stock 5-7 business days Inquiry
  • Product code: LINA890393
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74874-09-2 / ethyl (2R,4R)-1-[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylate

Standard CAS: 74874-09-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
74874-09-2
Multi CAS
Yes
Molecular Formula
C25H35N7O7S
Molecular Weight
577.700000
Exact Mass
577.231868
InChI
InChI=1S/C25H35N7O7S/c1-4-39-24(34)20-14-16(2)10-12-31(20)23(33)19(8-6-11-27-25(26)29-32(35)36)30-40(37,38)21-9-5-7-18-13-17(3)15-28-22(18)21/h5,7,9,13,15-16,19-20,30H,4,6,8,10-12,14H2,1-3H3,(H3,26,27,29)/t16-,19+,20-/m1/s1
InChIKey
DWOYDKNIEZWRDH-LSTHTHJFSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
10
Fraction Csp3
0.52
Rotatable bonds
11
H-bond acceptors
9
H-bond donors
3
Molar refractivity
146.97
TPSA
199.22

LogP / Solubility

WLOGP
1.26
MLOGP
1.15
XLogP3
2.4
Consensus LogP
1.6
Log S (ESOL)
-3.67
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.78
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.35

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
5.5

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