(4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,14S,17S,26S)-26-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-guanidinopentanoyl]amino]-5-guanidinopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-14-(2-amino-2-oxoethyl)-2,11-bis(carboxymethyl)-8-[(1R)-1-hydroxyethyl]-5-isobutyl-17,26-dimethyl-3,6,9,12,15,27-hexaoxo-1,4,7,10,13,16-hexazacycloheptacos-21-ene-17-carbonyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[2-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

ID: ALA4567024

PubChem CID: 155543942

Max Phase: Preclinical

Molecular Formula: C108H169N29O34

Molecular Weight: 2417.71

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@]1(C)CCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)O)[C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC1=O

Standard InChI:  InChI=1S/C108H169N29O34/c1-12-57(6)84(133-79(144)54-119-88(154)70(47-61-29-19-17-20-30-61)127-94(160)71(48-62-31-21-18-22-32-62)128-90(156)65(35-28-44-117-106(114)115)122-89(155)63(120-60(9)140)34-27-43-116-105(112)113)101(167)137-108(11)41-25-16-14-13-15-24-40-107(10,136-98(164)72(49-76(110)141)129-95(161)73(51-82(149)150)130-100(166)86(59(8)139)135-97(163)68(45-55(2)3)126-96(162)74(52-83(151)152)132-104(108)171)103(170)131-69(46-56(4)5)93(159)123-64(33-23-26-42-109)92(158)134-85(58(7)138)99(165)125-67(37-39-81(147)148)91(157)124-66(36-38-80(145)146)87(153)118-53-78(143)121-75(102(168)169)50-77(111)142/h13-14,17-22,29-32,55-59,63-75,84-86,138-139H,12,15-16,23-28,33-54,109H2,1-11H3,(H2,110,141)(H2,111,142)(H,118,153)(H,119,154)(H,120,140)(H,121,143)(H,122,155)(H,123,159)(H,124,157)(H,125,165)(H,126,162)(H,127,160)(H,128,156)(H,129,161)(H,130,166)(H,131,170)(H,132,171)(H,133,144)(H,134,158)(H,135,163)(H,136,164)(H,137,167)(H,145,146)(H,147,148)(H,149,150)(H,151,152)(H,168,169)(H4,112,113,116)(H4,114,115,117)/b14-13-/t57-,58+,59+,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,84-,85-,86-,107-,108-/m0/s1

Standard InChI Key:  RKAQHHKDNVIUJT-UNPKREPISA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4567024

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 2417.71

Molecular Weight (Monoisotopic): 2416.2387

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Xu LL, Li CC, An LY, Dai Z, Chen XY, You QD, Hu C, Di B..  (2020)  Selective apoptosis-inducing activity of synthetic hydrocarbon-stapled SOS1 helix with d-amino acids in H358 cancer cells expressing KRASG12C.,  185  [PMID:31706640] [10.1016/j.ejmech.2019.111844]

Source

Source(1):

• Scientific Literature