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CAS 1201633-99-9 DLDLEMLAPYIPMDDDFQL molecular structure lightbox
CAS RN: 1201633-99-9

DLDLEMLAPYIPMDDDFQL

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  • Product code: starshine_CAS1201633-99-9
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1201633-99-9 / (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-3,4-dideuteriopyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid

HIF-1 alpha (556-574) | G13560

Standard CAS: 1201633-99-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1201633-99-9
Multi CAS
Yes
Molecular Formula
C101H152N20O34S2
Molecular Weight
2256.500000
Exact Mass
2256.038033
SMILES
[2H]C1CN([C@@H](C1[2H])C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C101H152N20O34S2/c1-14-53(10)82(100(153)121-35-19-23-74(121)97(150)108-62(33-37-157-13)87(140)113-68(45-78(128)129)94(147)116-71(48-81(134)135)95(148)115-70(47-80(132)133)93(146)112-66(42-55-20-16-15-17-21-55)91(144)105-59(28-30-75(103)123)85(138)118-72(101(154)155)41-52(8)9)119-96(149)67(43-56-24-26-57(122)27-25-56)117-98(151)73-22-18-34-120(73)99(152)54(11)104-88(141)63(38-49(2)3)110-86(139)61(32-36-156-12)107-84(137)60(29-31-76(124)125)106-89(142)65(40-51(6)7)111-92(145)69(46-79(130)131)114-90(143)64(39-50(4)5)109-83(136)58(102)44-77(126)127/h15-17,20-21,24-27,49-54,58-74,82,122H,14,18-19,22-23,28-48,102H2,1-13H3,(H2,103,123)(H,104,141)(H,105,144)(H,106,142)(H,107,137)(H,108,150)(H,109,136)(H,110,139)(H,111,145)(H,112,146)(H,113,140)(H,114,143)(H,115,148)(H,116,147)(H,117,151)(H,118,138)(H,119,149)(H,124,125)(H,126,127)(H,128,129)(H,130,131)(H,132,133)(H,134,135)(H,154,155)/t53-,54-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,82-/m0/s1/i18D,22D/t18-,22-,53+,54+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,82+/m1
InChIKey
AIEACJWERUSQII-YTZRQEGJSA-N
Synonyms
HIF-1 alpha (556-574) G13560

Computed Properties

Structural Parameters

Heavy atom count
157
Aromatic heavy atom count
12
Fraction Csp3
0.62
Rotatable bonds
71
H-bond acceptors
30
H-bond donors
26
Molar refractivity
563.44
TPSA
856.66

LogP / Solubility

WLOGP
-3.41
MLOGP
-2.76
XLogP3
-2.3
Consensus LogP
-2.82
Log S (ESOL)
-7.04
Class (ESOL)
Insoluble
Log S (Ali)
-15.58
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-20
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)
-18.9

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

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