1-((S)-2-(2-acetamidoacetamido)-3-phenylpropanamido)-N-(2-(1-(3-amino-1-(1-(2-(1-((2S)-1-(1-(2-(1-(2-(3-amino-1-(1-(3-amino-1-(3-amino-1-(3-amino-1-(1,3-diamino-1-oxopropan-2-ylamino)-1-oxopropan-2-ylamino)-1-oxopropan-2-ylamino)-1-oxopropan-2-ylcarbamoyl)cyclohexylamino)-1-oxopropan-2-ylamino)-2-oxoethylcarbamoyl)cyclohexylamino)-2-oxoethylcarbamoyl)cyclohexylamino)-1-oxo-3-phenylpropan-2-ylcarbamoyl)cyclohexylamino)-2-oxoethylcarbamoyl)cyclohexylamino)-1-oxopropan-2-ylcarbamoyl)cyclohexylamino)-2-oxoethyl)cyclohexanecarboxamide

ID: ALA3823648

PubChem CID: 127049566

Max Phase: Preclinical

Molecular Formula: C97H151N27O21

Molecular Weight: 2031.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NC1(C(=O)NCC(=O)NC2(C(=O)NC(CN)C(=O)NC3(C(=O)NCC(=O)NC4(C(=O)N[C@@H](Cc5ccccc5)C(=O)NC5(C(=O)NCC(=O)NC6(C(=O)NCC(=O)NC(CN)C(=O)NC7(C(=O)NC(CN)C(=O)NC(CN)C(=O)NC(CN)C(=O)NC(CN)C(N)=O)CCCCC7)CCCCC6)CCCCC5)CCCCC4)CCCCC3)CCCCC2)CCCCC1

Standard InChI:  InChI=1S/C97H151N27O21/c1-60(125)105-55-71(126)110-63(47-61-29-11-2-12-30-61)80(135)121-92(35-17-5-18-36-92)85(140)108-59-75(130)120-96(43-25-9-26-44-96)89(144)117-70(54-103)83(138)123-94(39-21-7-22-40-94)87(142)109-58-74(129)119-95(41-23-8-24-42-95)88(143)115-64(48-62-31-13-3-14-32-62)81(136)122-93(37-19-6-20-38-93)86(141)107-57-73(128)118-91(33-15-4-16-34-91)84(139)106-56-72(127)111-69(53-102)82(137)124-97(45-27-10-28-46-97)90(145)116-68(52-101)79(134)114-67(51-100)78(133)113-66(50-99)77(132)112-65(49-98)76(104)131/h2-3,11-14,29-32,63-70H,4-10,15-28,33-59,98-103H2,1H3,(H2,104,131)(H,105,125)(H,106,139)(H,107,141)(H,108,140)(H,109,142)(H,110,126)(H,111,127)(H,112,132)(H,113,133)(H,114,134)(H,115,143)(H,116,145)(H,117,144)(H,118,128)(H,119,129)(H,120,130)(H,121,135)(H,122,136)(H,123,138)(H,124,137)/t63-,64-,65?,66?,67?,68?,69?,70?/m0/s1

Standard InChI Key:  YFOJRBMMAMHKBJ-SVVOEVNXSA-N

Molfile:  

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105107  1  0
107106  2  0
108109  1  0
109112  1  0
112110  2  0
109111  1  0
113  1  1  0
  1115  1  0
115114  2  0
116117  1  0
117120  1  0
120118  2  0
117119  1  0
121122  1  0
122125  1  0
125123  2  0
122124  1  0
126127  1  0
127130  1  0
130128  2  0
127129  1  0
131132  1  0
132135  1  0
135133  2  0
132134  1  0
 71137  1  0
111138  1  0
119139  1  0
124140  1  0
129141  1  0
134142  1  0
 43143  1  0
143144  1  0
143145  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3823648

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 2031.44

Molecular Weight (Monoisotopic): 2030.1578

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. Hicks RP..  (2016)  Antibacterial and anticancer activity of a series of novel peptides incorporating cyclic tetra-substituted C(α) amino acids.,  24  (18): [PMID:27387357] [10.1016/j.bmc.2016.06.048]

Source

Source(1):

• Scientific Literature