CAS RN: 586368-06-1
Olcegepant (hydrochloride)
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260528 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS586368-06-1
- Purity/Analytical Methods: >99.0%
586368-06-1 / N-[(2R)-1-[[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide;hydrochloride
Basic Information
CAS
586368-06-1
Multi CAS
Yes
Molecular Formula
C38H48BR2CLN9O5
Molecular Weight
906.100000
Exact Mass
905.181320
InChI
InChI=1S/C38H47Br2N9O5.ClH/c39-29-21-25(22-30(40)34(29)50)23-33(45-37(53)48-15-10-28(11-16-48)49-24-26-5-1-2-6-31(26)44-38(49)54)35(51)43-32(7-3-4-12-41)36(52)47-19-17-46(18-20-47)27-8-13-42-14-9-27;/h1-2,5-6,8-9,13-14,21-22,28,32-33,50H,3-4,7,10-12,15-20,23-24,41H2,(H,43,51)(H,44,54)(H,45,53);1H/t32-,33+;/m0./s1
InChIKey
GJAWDDNZNYEKMO-XWIRJDCTSA-N
Computed Properties
Structural Parameters
Heavy atom count
55
Aromatic heavy atom count
18
Fraction Csp3
0.45
Rotatable bonds
12
H-bond acceptors
8
H-bond donors
5
Molar refractivity
220.24
TPSA
176.47
LogP / Solubility
WLOGP
4.83
MLOGP
4.33
XLogP3
4.83
Consensus LogP
4.66
Log S (ESOL)
-7.95
Class (ESOL)
Insoluble
Log S (Ali)
-10.48
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11
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)
-4.82
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
6.5
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