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CAS 209984-58-7 LY-411575 (isoMer 1) molecular structure lightbox
CAS RN: 209984-58-7

LY-411575 (isoMer 1)

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Batchno.20251211 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS209984-58-7
  • Purity/Analytical Methods: >99.0%
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209984-58-7 / (2S)-2-[[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanamide

Standard CAS: 209984-58-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
209984-58-7
Multi CAS
No
Molecular Formula
C26H23F2N3O4
Molecular Weight
479.500000
Exact Mass
479.165663
SMILES
C[C@@H](C(=O)N[C@H]1C2=CC=CC=C2C3=CC=CC=C3N(C1=O)C)NC(=O)[C@@H](C4=CC(=CC(=C4)F)F)O
InChI
InChI=1S/C26H23F2N3O4/c1-14(29-25(34)23(32)15-11-16(27)13-17(28)12-15)24(33)30-22-20-9-4-3-7-18(20)19-8-5-6-10-21(19)31(2)26(22)35/h3-14,22-23,32H,1-2H3,(H,29,34)(H,30,33)/t14-,22-,23+/m0/s1
InChIKey
ULSSJYNJIZWPSB-AETJINEWSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
18
Fraction Csp3
0.19
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
3
Molar refractivity
125.09
TPSA
98.74

LogP / Solubility

WLOGP
3
MLOGP
2.68
XLogP3
3
Consensus LogP
2.89
Log S (ESOL)
-4.76
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.66
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.87
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)
-3.51

Drug-likeness / Medicinal Chemistry

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

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