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CAS 1236955-25-1 PEN (mouse) molecular structure lightbox
CAS RN: 1236955-25-1

PEN (mouse)

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  • Product code: starshine_CAS1236955-25-1
  • Purity/Analytical Methods: >99.0%
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1236955-25-1 / (4S)-4-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid

Standard CAS: 1236955-25-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1236955-25-1
Multi CAS
No
Molecular Formula
C102H169N27O34
Molecular Weight
2317.600000
Exact Mass
2317.235880
SMILES
C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)N
InChI
InChI=1S/C102H169N27O34/c1-46(2)36-60(117-93(154)65(41-76(139)140)120-86(147)57(26-29-70(104)131)113-92(153)66(42-77(141)142)122-97(158)78(50(9)10)123-83(144)55(103)45-130)85(146)110-44-73(134)127-33-19-23-67(127)95(156)115-59(28-31-75(137)138)89(150)125-80(52(13)14)100(161)129-35-21-25-69(129)99(160)128-34-20-24-68(128)96(157)114-58(27-30-74(135)136)87(148)119-64(40-71(105)132)94(155)124-79(51(11)12)98(159)121-61(37-47(3)4)84(145)109-43-72(133)111-54(17)82(143)116-62(38-48(5)6)91(152)118-63(39-49(7)8)90(151)112-56(22-18-32-108-102(106)107)88(149)126-81(53(15)16)101(162)163/h46-69,78-81,130H,18-45,103H2,1-17H3,(H2,104,131)(H2,105,132)(H,109,145)(H,110,146)(H,111,133)(H,112,151)(H,113,153)(H,114,157)(H,115,156)(H,116,143)(H,117,154)(H,118,152)(H,119,148)(H,120,147)(H,121,159)(H,122,158)(H,123,144)(H,124,155)(H,125,150)(H,126,149)(H,135,136)(H,137,138)(H,139,140)(H,141,142)(H,162,163)(H4,106,107,108)/t54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,78-,79-,80-,81-/m0/s1
InChIKey
FQPFUCOMMICWOE-CPPASMBOSA-N

Computed Properties

Structural Parameters

Heavy atom count
163
Fraction Csp3
0.72
Rotatable bonds
72
H-bond acceptors
31
H-bond donors
30
Molar refractivity
576.29
TPSA
965.56

LogP / Solubility

WLOGP
-8.74
MLOGP
-7.43
XLogP3
-6.4
Consensus LogP
-7.52
Log S (ESOL)
-3.95
Class (ESOL)
Poorly soluble
Log S (Ali)
-12.26
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.11
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-23.06

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
10

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