CAS RN: 2370952-98-8
INDEX NAME NOT YET ASSIGNED
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250611 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS2370952-98-8
- Purity/Analytical Methods: >99.0%
2370952-98-8 / 2-[4,7-bis(carboxymethyl)-10-[2-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Basic Information
CAS
2370952-98-8
Multi CAS
No
Molecular Formula
C40H56N10O10
Molecular Weight
836.900000
Exact Mass
836.418088
SMILES
C1C[C@H](N(C1)C(=O)CNC(=O)C2=C3C=C(C=CC3=NC=C2)OCCCN4CCN(CC4)C(=O)CN5CCN(CCN(CCN(CC5)CC(=O)O)CC(=O)O)CC(=O)O)C#N
InChI
InChI=1S/C40H56N10O10/c41-24-30-3-1-9-50(30)35(51)25-43-40(59)32-6-7-42-34-5-4-31(23-33(32)34)60-22-2-8-44-18-20-49(21-19-44)36(52)26-45-10-12-46(27-37(53)54)14-16-48(29-39(57)58)17-15-47(13-11-45)28-38(55)56/h4-7,23,30H,1-3,8-22,25-29H2,(H,43,59)(H,53,54)(H,55,56)(H,57,58)/t30-/m0/s1
InChIKey
CRWOFMLXEOYIEP-PMERELPUSA-N
Computed Properties
Structural Parameters
Heavy atom count
60
Aromatic heavy atom count
10
Fraction Csp3
0.6
Rotatable bonds
16
H-bond acceptors
14
H-bond donors
4
Molar refractivity
216.22
TPSA
243.73
LogP / Solubility
WLOGP
-1.13
MLOGP
-0.92
XLogP3
-7.2
Consensus LogP
-3.08
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.61
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.08
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-8.63
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
7
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