ID: ALA4204734

Max Phase: Preclinical

Molecular Formula: C99H155N33O32S6

Molecular Weight: 2511.93

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C99H155N33O32S6/c1-43(2)26-59(88(154)124-62(29-52-31-106-42-113-52)84(150)112-34-72(140)119-60(27-50-14-18-53(135)19-15-50)83(149)111-35-73(141)120-64(37-166)90(156)129-68(41-170)97(163)164)118-71(139)33-110-82(148)56(12-10-24-107-98(102)103)121-91(157)65(38-167)126-93(159)67(40-169)128-95(161)76(48(8)133)131-86(152)58(22-23-69(101)137)117-70(138)32-109-78(144)45(5)115-85(151)57(13-11-25-108-99(104)105)122-92(158)66(39-168)127-96(162)77(49(9)134)132-89(155)61(28-51-16-20-54(136)21-17-51)125-94(160)75(44(3)4)130-80(146)47(7)116-87(153)63(30-74(142)143)123-79(145)46(6)114-81(147)55(100)36-165/h14-21,31,42-49,55-68,75-77,133-136,165-170H,10-13,22-30,32-41,100H2,1-9H3,(H2,101,137)(H,106,113)(H,109,144)(H,110,148)(H,111,149)(H,112,150)(H,114,147)(H,115,151)(H,116,153)(H,117,138)(H,118,139)(H,119,140)(H,120,141)(H,121,157)(H,122,158)(H,123,145)(H,124,154)(H,125,160)(H,126,159)(H,127,162)(H,128,161)(H,129,156)(H,130,146)(H,131,152)(H,132,155)(H,142,143)(H,163,164)(H4,102,103,107)(H4,104,105,108)/t45-,46-,47-,48+,49+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,75-,76-,77-/m0/s1

Standard InChI Key:  GAIWWSWGALCMRG-BFNQMBPHSA-N

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

Properties

Molecular Weight: 2511.93

Molecular Weight (Monoisotopic): 2509.9840

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. Dastpeyman M, Bansal PS, Wilson D, Sotillo J, Brindley PJ, Loukas A, Smout MJ, Daly NL..  (2018)  Structural Variants of a Liver Fluke Derived Granulin Peptide Potently Stimulate Wound Healing.,  61  (19): [PMID:30183294] [10.1021/acs.jmedchem.8b00898]

Source

Source(1):

• Scientific Literature