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CAS 284661-68-3 DPC-681 molecular structure lightbox
CAS RN: 284661-68-3

DPC-681

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260124 1mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS284661-68-3
  • Purity/Analytical Methods: >99.0%
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284661-68-3 / (2S)-N-[(2S,3R)-4-[(3-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[(3-fluorophenyl)methylamino]acetyl]amino]-3,3-dimethylbutanamide

Standard CAS: 284661-68-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
284661-68-3
Multi CAS
Yes
Molecular Formula
C35FH48N5O5S
Molecular Weight
669.900000
Exact Mass
669.336019
InChI
InChI=1S/C35H48FN5O5S/c1-24(2)22-40(47(45,46)29-16-10-15-28(37)19-29)23-31(42)30(18-25-11-7-6-8-12-25)41(33(34(38)44)35(3,4)5)32(43)21-39-20-26-13-9-14-27(36)17-26/h6-17,19,24,30-31,33,39,42H,18,20-23,37H2,1-5H3,(H2,38,44)/t30-,31+,33+/m0/s1
InChIKey
VAXRCFUMOHKDCQ-RKKDRKJOSA-N

Computed Properties

Structural Parameters

Heavy atom count
47
Aromatic heavy atom count
18
Fraction Csp3
0.43
Rotatable bonds
16
H-bond acceptors
7
H-bond donors
5
Molar refractivity
182.03
TPSA
153.86

LogP / Solubility

WLOGP
3.46
MLOGP
3.1
XLogP3
4.7
Consensus LogP
3.75
Log S (ESOL)
-5.4
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.55
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.81
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)
-4.35

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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