CAS RN: 1009298-09-2

AZD-8055

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  • Product code: starshine_CAS1009298-09-2
  • Purity/Analytical Methods: >99.0%
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1009298-09-2 / [5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol

AZD8055 | AZD 8055 | DTXSID001020704

Standard CAS: 1009298-09-2 Multi CAS: Yes

Basic Information

CAS
1009298-09-2
Multi CAS
Yes
Molecular Formula
C25H31N5O4
Molecular Weight
465.500000
Exact Mass
465.237604
SMILES
C[C@H]1COCCN1C2=NC(=NC3=C2C=CC(=N3)C4=CC(=C(C=C4)OC)CO)N5CCOC[C@@H]5C
InChI
InChI=1S/C25H31N5O4/c1-16-14-33-10-8-29(16)24-20-5-6-21(18-4-7-22(32-3)19(12-18)13-31)26-23(20)27-25(28-24)30-9-11-34-15-17(30)2/h4-7,12,16-17,31H,8-11,13-15H2,1-3H3/t16-,17-/m0/s1
InChIKey
KVLFRAWTRWDEDF-IRXDYDNUSA-N
Synonyms
AZD8055 AZD 8055 DTXSID001020704 RefChem:560465 DTXCID001493218

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
16
Fraction Csp3
0.48
Rotatable bonds
5
H-bond acceptors
9
H-bond donors
1
Molar refractivity
130.5
TPSA
93.07

LogP / Solubility

WLOGP
2.64
MLOGP
2.36
XLogP3
2.6
Consensus LogP
2.53
Log S (ESOL)
-4.41
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.29
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.48
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.68

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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