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CAS 1310746-10-1 NVP BGJ398 phosphate molecular structure lightbox
CAS RN: 1310746-10-1

NVP BGJ398 phosphate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250224 5mg / 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1310746-10-1
  • Purity/Analytical Methods: >99.0%
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1310746-10-1 / 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylurea;phosphoric acid

Standard CAS: 1310746-10-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1310746-10-1
Multi CAS
No
Molecular Formula
C26H34Cl2N7O7P
Molecular Weight
658.500000
Exact Mass
657.163439
SMILES
CCN1CCN(CC1)C2=CC=C(C=C2)NC3=CC(=NC=N3)N(C)C(=O)NC4=C(C(=CC(=C4Cl)OC)OC)Cl.OP(=O)(O)O
InChI
InChI=1S/C26H31Cl2N7O3.H3O4P/c1-5-34-10-12-35(13-11-34)18-8-6-17(7-9-18)31-21-15-22(30-16-29-21)33(2)26(36)32-25-23(27)19(37-3)14-20(38-4)24(25)28;1-5(2,3)4/h6-9,14-16H,5,10-13H2,1-4H3,(H,32,36)(H,29,30,31);(H3,1,2,3,4)
InChIKey
GUQNHCGYHLSITB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
43
Aromatic heavy atom count
18
Fraction Csp3
0.35
Rotatable bonds
8
H-bond acceptors
9
H-bond donors
5
Molar refractivity
167.33
TPSA
172.85

LogP / Solubility

WLOGP
4.43
MLOGP
3.95
XLogP3
4.43
Consensus LogP
4.27
Log S (ESOL)
-6.49
Class (ESOL)
Insoluble
Log S (Ali)
-8.15
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.57
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)
-3.59

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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