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CAS 180977-34-8 FTI 277 HYDROCHLORIDE molecular structure lightbox
CAS RN: 180977-34-8

FTI 277 HYDROCHLORIDE

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  • Product code: starshine_CAS180977-34-8
  • Purity/Analytical Methods: >99.0%
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180977-34-8 / methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate;hydrochloride

Standard CAS: 180977-34-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
180977-34-8
Multi CAS
No
Molecular Formula
C22H30ClN3O3S2
Molecular Weight
484.100000
Exact Mass
483.141712
SMILES
COC(=O)[C@H](CCSC)NC(=O)C1=C(C=C(C=C1)NC[C@H](CS)N)C2=CC=CC=C2.Cl
InChI
InChI=1S/C22H29N3O3S2.ClH/c1-28-22(27)20(10-11-30-2)25-21(26)18-9-8-17(24-13-16(23)14-29)12-19(18)15-6-4-3-5-7-15;/h3-9,12,16,20,24,29H,10-11,13-14,23H2,1-2H3,(H,25,26);1H/t16-,20+;/m1./s1
InChIKey
PIAFFJUUNXEDEW-PXPMWPIZSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.36
Rotatable bonds
11
H-bond acceptors
7
H-bond donors
4
Molar refractivity
135.71
TPSA
93.45

LogP / Solubility

WLOGP
3.47
MLOGP
3.09
XLogP3
3.47
Consensus LogP
3.34
Log S (ESOL)
-4.59
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.03
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.01
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)
-3.21

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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