ID: ALA4214593

Max Phase: Preclinical

Molecular Formula: C103H159N33O32S6

Molecular Weight: 2564.01

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]1CCCN1C(=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]1CCCN1C(=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/C103H159N33O32S6/c1-47(2)30-61(88(154)125-64(33-54-35-110-46-117-54)86(152)115-37-76(144)121-62(31-52-16-20-55(139)21-17-52)85(151)114-38-77(145)122-66(41-170)90(156)131-70(45-174)101(167)168)120-75(143)36-113-84(150)58(12-8-26-111-102(106)107)123-91(157)67(42-171)128-93(159)69(44-173)130-97(163)80(50(6)137)133-87(153)59(24-25-73(105)141)119-74(142)39-116-94(160)71-14-10-28-135(71)99(165)60(13-9-27-112-103(108)109)124-92(158)68(43-172)129-98(164)81(51(7)138)134-89(155)63(32-53-18-22-56(140)23-19-53)126-96(162)79(48(3)4)132-95(161)72-15-11-29-136(72)100(166)65(34-78(146)147)127-82(148)49(5)118-83(149)57(104)40-169/h16-23,35,46-51,57-72,79-81,137-140,169-174H,8-15,24-34,36-45,104H2,1-7H3,(H2,105,141)(H,110,117)(H,113,150)(H,114,151)(H,115,152)(H,116,160)(H,118,149)(H,119,142)(H,120,143)(H,121,144)(H,122,145)(H,123,157)(H,124,158)(H,125,154)(H,126,162)(H,127,148)(H,128,159)(H,129,164)(H,130,163)(H,131,156)(H,132,161)(H,133,153)(H,134,155)(H,146,147)(H,167,168)(H4,106,107,111)(H4,108,109,112)/t49-,50+,51-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,79-,80-,81-/m0/s1

Standard InChI Key:  UYSJCBJKGLILKQ-ZBFCCRISSA-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: 2564.01

Molecular Weight (Monoisotopic): 2562.0153

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