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CAS 199807-35-7 Cilengitide trifluoroacetate molecular structure lightbox
CAS RN: 199807-35-7

Cilengitide trifluoroacetate

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8 package records8 with current stock1 grade group
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Batchno.20250710 100mg In stock Shanghai Inquiry
Batchno.20250503 10mg In stock Shanghai Inquiry
Batchno.20260203 1g In stock Shanghai Inquiry
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  • Product code: starshine_CAS199807-35-7
  • Purity/Analytical Methods: >99.0%
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199807-35-7 / 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;2,2,2-trifluoroacetic acid

Standard CAS: 199807-35-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
199807-35-7
Multi CAS
No
Molecular Formula
C29H41F3N8O9
Molecular Weight
702.700000
Exact Mass
702.294859
SMILES
CC(C)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N1C)CC2=CC=CC=C2)CC(=O)O)CCCN=C(N)N.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C27H40N8O7.C2HF3O2/c1-15(2)22-25(41)33-17(10-7-11-30-27(28)29)23(39)31-14-20(36)32-18(13-21(37)38)24(40)34-19(26(42)35(22)3)12-16-8-5-4-6-9-16;3-2(4,5)1(6)7/h4-6,8-9,15,17-19,22H,7,10-14H2,1-3H3,(H,31,39)(H,32,36)(H,33,41)(H,34,40)(H,37,38)(H4,28,29,30);(H,6,7)/t17-,18-,19+,22-;/m0./s1
InChIKey
WHJCSACXAPYNTG-LOPTWHKWSA-N

Computed Properties

Structural Parameters

Heavy atom count
49
Aromatic heavy atom count
6
Fraction Csp3
0.52
Rotatable bonds
9
H-bond acceptors
8
H-bond donors
8
Molar refractivity
166.2
TPSA
275.71

LogP / Solubility

WLOGP
-1.54
MLOGP
-1.3
XLogP3
-1.54
Consensus LogP
-1.46
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.03
Class (SILICOS-IT)
Slightly 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)
-8.1

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
7.5

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