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CAS 186971-69-7 TAK 024 molecular structure lightbox
CAS RN: 186971-69-7

TAK 024

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Batchno.20251111 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS186971-69-7
  • Purity/Analytical Methods: >99.0%
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186971-69-7 / 2-[(3S)-4-[2-[[4-(diaminomethylideneamino)benzoyl]amino]acetyl]-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxopiperazin-1-yl]acetic acid

Standard CAS: 186971-69-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
186971-69-7
Multi CAS
No
Molecular Formula
C27H34N10O6
Molecular Weight
594.600000
Exact Mass
594.266279
SMILES
C1CN([C@H](C(=O)N1CC(=O)O)CCCNC(=O)C2=CC=C(C=C2)N=C(N)N)C(=O)CNC(=O)C3=CC=C(C=C3)N=C(N)N
InChI
InChI=1S/C27H34N10O6/c28-26(29)34-18-7-3-16(4-8-18)23(41)32-11-1-2-20-25(43)36(15-22(39)40)12-13-37(20)21(38)14-33-24(42)17-5-9-19(10-6-17)35-27(30)31/h3-10,20H,1-2,11-15H2,(H,32,41)(H,33,42)(H,39,40)(H4,28,29,34)(H4,30,31,35)/t20-/m0/s1
InChIKey
YKSPQSYSZRGOSU-FQEVSTJZSA-N

Computed Properties

Structural Parameters

Heavy atom count
43
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
12
H-bond acceptors
7
H-bond donors
7
Molar refractivity
157.44
TPSA
264.92

LogP / Solubility

WLOGP
-1.44
MLOGP
-1.22
XLogP3
-1.7
Consensus LogP
-1.45
Log S (ESOL)
-2.03
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.77
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.37

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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