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CAS 1456858-57-3 MRT 199665 molecular structure lightbox
CAS RN: 1456858-57-3

MRT 199665

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  • Product code: starshine_CAS1456858-57-3
  • Purity/Analytical Methods: >99.0%
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1456858-57-3 / 7-[(1S)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrrolo[2,3-d]pyrimidin-6-one

Standard CAS: 1456858-57-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1456858-57-3
Multi CAS
No
Molecular Formula
C28H31N5O2
Molecular Weight
469.600000
Exact Mass
469.247775
SMILES
CC1(C2=CN=C(N=C2N(C1=O)[C@H]3CCC4=C3C=CC=C4O)NC5=CC=CC(=C5)CN6CCCC6)C
InChI
InChI=1S/C28H31N5O2/c1-28(2)22-16-29-27(30-19-8-5-7-18(15-19)17-32-13-3-4-14-32)31-25(22)33(26(28)35)23-12-11-21-20(23)9-6-10-24(21)34/h5-10,15-16,23,34H,3-4,11-14,17H2,1-2H3,(H,29,30,31)/t23-/m0/s1
InChIKey
OFIFLUFVENTCNZ-QHCPKHFHSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
18
Fraction Csp3
0.39
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
2
Molar refractivity
135.95
TPSA
81.59

LogP / Solubility

WLOGP
4.83
MLOGP
4.29
XLogP3
4.3
Consensus LogP
4.47
Log S (ESOL)
-5.85
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.9
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.32
Class (SILICOS-IT)
Insoluble

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)
-2.15

Drug-likeness / Medicinal Chemistry

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

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