ID: ALA440827

Max Phase: Preclinical

Molecular Formula: C99H119N33O34

Molecular Weight: 2315.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cn(CC(=O)N2C[C@H](N)C[C@H]2C(=O)NC2C[C@@H](C(=O)N[C@@H]3C[C@@H](C(=O)NC4C[C@@H](C(=O)N[C@@H]5C[C@@H](C(=O)NC6C[C@@H](C(=O)N[C@@H]7C[C@@H](C(=O)NC8C[C@@H](C(=O)N[C@@H](C)C(=O)O)N(C(=O)Cn9cc(C)c(=O)[nH]c9=O)C8)N(C(=O)Cn8cc(C)c(=O)[nH]c8=O)C7)N(C(=O)Cn7cc(C)c(=O)[nH]c7=O)C6)N(C(=O)Cn6cc(C)c(=O)[nH]c6=O)C5)N(C(=O)Cn5cc(C)c(=O)[nH]c5=O)C4)N(C(=O)Cn4cc(C)c(=O)[nH]c4=O)C3)N(C(=O)Cn3cc(C)c(=O)[nH]c3=O)C2)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C99H119N33O34/c1-42-18-117(92(159)109-75(42)141)34-67(133)125-26-51(100)10-59(125)84(150)102-53-12-61(127(28-53)69(135)36-119-20-44(3)77(143)111-94(119)161)86(152)104-55-14-63(129(30-55)71(137)38-121-22-46(5)79(145)113-96(121)163)88(154)106-57-16-65(131(32-57)73(139)40-123-24-48(7)81(147)115-98(123)165)90(156)108-58-17-66(132(33-58)74(140)41-124-25-49(8)82(148)116-99(124)166)89(155)107-56-15-64(130(31-56)72(138)39-122-23-47(6)80(146)114-97(122)164)87(153)105-54-13-62(128(29-54)70(136)37-120-21-45(4)78(144)112-95(120)162)85(151)103-52-11-60(83(149)101-50(9)91(157)158)126(27-52)68(134)35-118-19-43(2)76(142)110-93(118)160/h18-25,50-66H,10-17,26-41,100H2,1-9H3,(H,101,149)(H,102,150)(H,103,151)(H,104,152)(H,105,153)(H,106,154)(H,107,155)(H,108,156)(H,157,158)(H,109,141,159)(H,110,142,160)(H,111,143,161)(H,112,144,162)(H,113,145,163)(H,114,146,164)(H,115,147,165)(H,116,148,166)/t50-,51+,52?,53?,54+,55+,56?,57?,58+,59-,60-,61-,62-,63-,64-,65-,66-/m0/s1

Standard InChI Key:  XDJSCSINRWZQEK-HWXCNDKCSA-N

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

Properties

Molecular Weight: 2315.24

Molecular Weight (Monoisotopic): 2313.8597

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. Jordan S, Schwemler C, Kosch W, Kretschmer A, Schwenner E, Stropp U, Mielke B.  (1997)  Synthesis of new building blocks for peptide nucleic acids containing monomers with variations in the backbone,  7  (6): [10.1016/S0960-894X(97)00079-6]

Source

Source(1):

• Scientific Literature