propeptin

ID: ALA2448554

Chembl Id: CHEMBL2448554

PubChem CID: 44584127

Max Phase: Preclinical

Molecular Formula: C112H140N26O27

Molecular Weight: 2282.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O

Standard InChI:  InChI=1S/C112H140N26O27/c1-6-60(4)92(106(159)133-85(57-139)110(163)138-41-19-30-87(138)111(164)165)134-102(155)79(44-63-22-11-8-12-23-63)132-107(160)93(61(5)140)135-103(156)82(49-68-53-115-58-122-68)123-89(144)55-119-88(143)54-120-95(148)77(43-62-20-9-7-10-21-62)126-97(150)76(42-59(2)3)131-108(161)94-105(158)121-56-90(145)124-84(46-65-33-37-70(142)38-34-65)109(162)137-40-18-29-86(137)104(157)130-81(48-67-52-118-74-27-16-14-25-72(67)74)100(153)128-80(47-66-51-117-73-26-15-13-24-71(66)73)99(152)129-83(50-91(146)147)101(154)127-78(45-64-31-35-69(141)36-32-64)98(151)125-75(96(149)136-94)28-17-39-116-112(113)114/h7-16,20-27,31-38,51-53,58-61,75-87,92-94,117-118,139-142H,6,17-19,28-30,39-50,54-57H2,1-5H3,(H,115,122)(H,119,143)(H,120,148)(H,121,158)(H,123,144)(H,124,145)(H,125,151)(H,126,150)(H,127,154)(H,128,153)(H,129,152)(H,130,157)(H,131,161)(H,132,160)(H,133,159)(H,134,155)(H,135,156)(H,136,149)(H,146,147)(H,164,165)(H4,113,114,116)/t60-,61+,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,92-,93-,94-/m0/s1

Standard InChI Key:  TWQHVNJACYCYPN-XFJQDXOISA-N

Alternative Forms

1. Parent:

   

   ALA2448554

   (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(3S,9S,12S,15S,18S,21S,24S,27S)-12-(3-carbamimidamidopropyl)-18-(carboxymethyl)-3,15-bis[(4-hydroxyphenyl)methyl]-21,24-bis(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,23,26-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

Calculated Properties

Molecular Weight: 2282.51

Molecular Weight (Monoisotopic): 2281.0381

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. Song KS, Raskin I..  (2002)  A prolyl endopeptidase-inhibiting benzofuran dimer from Polyozellus multiflex.,  65  (1): [PMID:11809072] [10.1021/np010194b]

2. Takahashi S, Yoshida A, Uesugi S, Hongo Y, Kimura K, Matsuoka K, Koshino H..  (2014)  Structural revision of kynapcin-12 by total synthesis, and inhibitory activities against prolyl oligopeptidase and cancer cells.,  24  (15): [PMID:24948566] [10.1016/j.bmcl.2014.05.091]

Source

Source(1):

• Scientific Literature