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CAS 1903768-17-1 Danicopan molecular structure lightbox
CAS RN: 1903768-17-1

Danicopan

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  • Product code: starshine_CAS1903768-17-1
  • Purity/Analytical Methods: >99.0%
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1903768-17-1 / (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

Standard CAS: 1903768-17-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1903768-17-1
Multi CAS
No
Molecular Formula
C26H23BrFN7O3
Molecular Weight
580.400000
Exact Mass
579.102980
SMILES
CC1=NC=C(C=N1)C2=CC3=C(C=C2)N(N=C3C(=O)C)CC(=O)N4C[C@@H](C[C@H]4C(=O)NC5=NC(=CC=C5)Br)F
InChI
InChI=1S/C26H23BrFN7O3/c1-14(36)25-19-8-16(17-10-29-15(2)30-11-17)6-7-20(19)35(33-25)13-24(37)34-12-18(28)9-21(34)26(38)32-23-5-3-4-22(27)31-23/h3-8,10-11,18,21H,9,12-13H2,1-2H3,(H,31,32,38)/t18-,21+/m1/s1
InChIKey
PIBARDGJJAGJAJ-NQIIRXRSSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
21
Fraction Csp3
0.27
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
1
Molar refractivity
141.08
TPSA
122.97

LogP / Solubility

WLOGP
3.74
MLOGP
3.34
XLogP3
3.3
Consensus LogP
3.46
Log S (ESOL)
-5.81
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.26
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.61

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

Safety & Transport

Pictogram(s)
Health Hazard
Signal
Warning
GHS Hazard Statements
H361fd (100%): Suspected of damaging fertility; Suspected of damaging the unborn child [Warning Reproductive toxicity]
Precautionary Statement Codes
P203, P280, P318, P405, and P501

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