ID: ALA3360767

Max Phase: Preclinical

Molecular Formula: C97H162N30O25S

Molecular Weight: 2180.61

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC

Standard InChI:  InChI=1S/C97H162N30O25S/c1-15-51(9)76(92(149)117-59(22-17-18-33-98)82(139)120-65(39-49(5)6)88(145)121-66(40-50(7)8)87(144)119-64(38-48(3)4)80(137)109-46-74(101)133)125-85(142)63(32-37-153-14)115-81(138)60(23-19-34-107-96(102)103)113-89(146)67(41-56-26-28-58(130)29-27-56)122-93(150)77(52(10)16-2)124-83(140)61(24-20-35-108-97(104)105)114-90(147)69(43-73(100)132)118-79(136)53(11)111-86(143)68(42-57-45-106-47-110-57)123-94(151)78(54(12)128)126-84(141)62(30-31-72(99)131)116-91(148)71-25-21-36-127(71)95(152)70(44-75(134)135)112-55(13)129/h26-29,45,47-54,59-71,76-78,128,130H,15-25,30-44,46,98H2,1-14H3,(H2,99,131)(H2,100,132)(H2,101,133)(H,106,110)(H,109,137)(H,111,143)(H,112,129)(H,113,146)(H,114,147)(H,115,138)(H,116,148)(H,117,149)(H,118,136)(H,119,144)(H,120,139)(H,121,145)(H,122,150)(H,123,151)(H,124,140)(H,125,142)(H,126,141)(H,134,135)(H4,102,103,107)(H4,104,105,108)/t51-,52-,53-,54+,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,76-,77-,78-/m0/s1

Standard InChI Key:  UGQSVLHHDXFIGO-YCYIAAJPSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 2180.61

Molecular Weight (Monoisotopic): 2179.2048

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. Gavenonis J, Jonas NE, Kritzer JA..  (2014)  Potential C-terminal-domain inhibitors of heat shock protein 90 derived from a C-terminal peptide helix.,  22  (15): [PMID:24984936] [10.1016/j.bmc.2014.06.006]

Source

Source(1):

• Scientific Literature