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CAS 1398568-47-2 Milademetan molecular structure lightbox
CAS RN: 1398568-47-2

Milademetan

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8 package records6 with current stock2 grade groups
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Batchno.20250211 100mg In stock Shanghai Inquiry
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Batchno.20250204 1mg In stock Shanghai Inquiry
Batchno.20250601 1mg / 5mg Out of stock 8-10 business days Inquiry
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Batchno.20250828 5mg In stock Shanghai Inquiry
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Batchno.20251006 1mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1398568-47-2
  • Purity/Analytical Methods: >99.0%
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1398568-47-2 / Milademetan

Standard CAS: 1398568-47-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1398568-47-2
Multi CAS
No
Molecular Formula
C30H34Cl2FN5O4
Molecular Weight
618.500000
Exact Mass
617.197188
SMILES
CC1(CCC2(CC1)[C@@]3([C@H]([C@@H](N2)C(=O)N[C@@H]4CC[C@H](OC4)C(=O)N)C5=C(C(=NC=C5)Cl)F)C6=C(C=C(C=C6)Cl)NC3=O)C
InChI
InChI=1S/C30H34Cl2FN5O4/c1-28(2)8-10-29(11-9-28)30(18-5-3-15(31)13-19(18)37-27(30)41)21(17-7-12-35-24(32)22(17)33)23(38-29)26(40)36-16-4-6-20(25(34)39)42-14-16/h3,5,7,12-13,16,20-21,23,38H,4,6,8-11,14H2,1-2H3,(H2,34,39)(H,36,40)(H,37,41)/t16-,20+,21+,23-,30-/m1/s1
InChIKey
RYAYYVTWKAOAJF-QISPRATLSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
12
Fraction Csp3
0.53
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
4
Molar refractivity
155.71
TPSA
135.44

LogP / Solubility

WLOGP
3.96
MLOGP
3.54
XLogP3
3.4
Consensus LogP
3.63
Log S (ESOL)
-6.12
Class (ESOL)
Insoluble
Log S (Ali)
-7.49
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.45
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)
-3.68

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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