(4S)-4-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanyl-propanoyl]amino]-3-carboxy-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-phenyl-propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxo-butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxo-butanoyl]amino]-5-[[(1S)-2-[[(1S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]-4-guanidino-butyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

ID: ALA5290328

Max Phase: Preclinical

Molecular Formula: C106H134N24O28S

Molecular Weight: 2224.44

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CS)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

Standard InChI:  InChI=1S/C106H134N24O28S/c1-54(2)40-72(120-95(147)74(42-58-25-31-63(133)32-26-58)123-100(152)82-21-12-38-129(82)103(155)79(43-56-14-5-4-6-15-56)126-102(154)89(55(3)131)128-99(151)78(49-88(140)141)119-90(142)67(107)53-159)91(143)115-52-86(137)116-75(45-60-50-113-68-18-9-7-16-65(60)68)96(148)122-76(46-61-51-114-69-19-10-8-17-66(61)69)97(149)125-80(48-85(109)136)104(156)130-39-13-22-83(130)101(153)124-77(47-84(108)135)98(150)118-71(35-36-87(138)139)93(145)121-73(41-57-23-29-62(132)30-24-57)94(146)117-70(20-11-37-112-106(110)111)92(144)127-81(105(157)158)44-59-27-33-64(134)34-28-59/h4-10,14-19,23-34,50-51,54-55,67,70-83,89,113-114,131-134,159H,11-13,20-22,35-49,52-53,107H2,1-3H3,(H2,108,135)(H2,109,136)(H,115,143)(H,116,137)(H,117,146)(H,118,150)(H,119,142)(H,120,147)(H,121,145)(H,122,148)(H,123,152)(H,124,153)(H,125,149)(H,126,154)(H,127,144)(H,128,151)(H,138,139)(H,140,141)(H,157,158)(H4,110,111,112)/t55-,67+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,89+/m1/s1

Standard InChI Key:  ONWIAGIIGFLYSH-UCQODNJNSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5290328

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 2224.44

Molecular Weight (Monoisotopic): 2222.9520

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. Zhou J, Li Y, Huang W, Shi W, Qian H..  (2021)  Source and exploration of the peptides used to construct peptide-drug conjugates.,  224  [PMID:34303870] [10.1016/j.ejmech.2021.113712]

Source

Source(1):

• Scientific Literature