CAS RN: 1415246-68-2
MMAF (Hydrochloride)
Product Availability
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6 package records0 with current stock1 grade group
- Product code: starshine_CAS1415246-68-2
- Purity/Analytical Methods: >99.0%
1415246-68-2 / (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid;hydrochloride
Basic Information
CAS
1415246-68-2
Multi CAS
No
Molecular Formula
C39H66ClN5O8
Molecular Weight
768.400000
Exact Mass
767.459992
SMILES
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC.Cl
InChI
InChI=1S/C39H65N5O8.ClH/c1-12-25(6)34(43(9)38(48)33(24(4)5)42-37(47)32(40-8)23(2)3)30(51-10)22-31(45)44-20-16-19-29(44)35(52-11)26(7)36(46)41-28(39(49)50)21-27-17-14-13-15-18-27;/h13-15,17-18,23-26,28-30,32-35,40H,12,16,19-22H2,1-11H3,(H,41,46)(H,42,47)(H,49,50);1H/t25-,26+,28-,29-,30+,32-,33-,34-,35+;/m0./s1
InChIKey
BUPKFQQDMNUXOY-KMYLZLQDSA-N
Computed Properties
Structural Parameters
Heavy atom count
53
Aromatic heavy atom count
6
Fraction Csp3
0.72
Rotatable bonds
21
H-bond acceptors
8
H-bond donors
4
Molar refractivity
207.54
TPSA
166.61
LogP / Solubility
WLOGP
3.53
MLOGP
3.17
XLogP3
3.53
Consensus LogP
3.41
Log S (ESOL)
-5.52
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.41
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.1
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.9
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
8.5
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