ID: ALA4159473

Max Phase: Preclinical

Molecular Formula: C166H246N48O40S6

Molecular Weight: 3746.49

Molecule Type: Unknown

Representations

Canonical SMILES:  C#CC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCc4ccccc4)C(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O

Standard InChI:  InChI=1S/C166H246N48O40S6/c1-9-11-38-104-143(234)204-120(73-94-77-185-102-41-20-17-37-98(94)102)155(246)214-134(89(8)216)163(254)213-128-85-260-256-81-124-157(248)196-108(45-24-28-64-170)144(235)202-116(69-87(5)6)150(241)205-119(72-93-76-184-101-40-19-16-36-97(93)101)153(244)211-125(158(249)197-110(47-30-66-181-165(176)177)142(233)190-105(42-21-25-61-167)141(232)199-114(57-60-132(222)223)147(238)189-103(135(173)226)54-51-90-33-13-12-14-34-90)82-257-255-80-123(208-136(227)88(7)187-139(230)109(46-29-65-180-164(174)175)192-140(231)106(43-22-26-62-168)195-156(247)122(79-215)207-154(245)121(74-133(224)225)206-161(128)252)162(253)212-127(159(250)198-112(56-59-131(220)221)138(229)186-78-130(219)188-115(68-86(3)4)149(240)194-111(146(237)209-124)48-31-67-182-166(178)179)84-259-258-83-126(210-151(242)117(201-137(228)99(171)32-10-2)70-91-49-52-95(217)53-50-91)160(251)200-113(55-58-129(172)218)148(239)191-107(44-23-27-63-169)145(236)203-118(152(243)193-104)71-92-75-183-100-39-18-15-35-96(92)100/h2,12-20,33-37,39-41,49-50,52-53,75-77,86-89,99,103-128,134,183-185,215-217H,9,11,21-32,38,42-48,51,54-74,78-85,167-171H2,1,3-8H3,(H2,172,218)(H2,173,226)(H,186,229)(H,187,230)(H,188,219)(H,189,238)(H,190,233)(H,191,239)(H,192,231)(H,193,243)(H,194,240)(H,195,247)(H,196,248)(H,197,249)(H,198,250)(H,199,232)(H,200,251)(H,201,228)(H,202,235)(H,203,236)(H,204,234)(H,205,241)(H,206,252)(H,207,245)(H,208,227)(H,209,237)(H,210,242)(H,211,244)(H,212,253)(H,213,254)(H,214,246)(H,220,221)(H,222,223)(H,224,225)(H4,174,175,180)(H4,176,177,181)(H4,178,179,182)/t88-,89+,99-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,134-/m0/s1

Standard InChI Key:  AHWSGUQUIABDFY-RRIOGTMSSA-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: 3746.49

Molecular Weight (Monoisotopic): 3743.7015

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. Wu B, Murray JK, Andrews KL, Sham K, Long J, Aral J, Ligutti J, Amagasu S, Liu D, Zou A, Min X, Wang Z, Ilch CP, Kornecook TJ, Lin MJ, Be X, Miranda LP, Moyer BD, Biswas K..  (2018)  Discovery of Tarantula Venom-Derived NaV1.7-Inhibitory JzTx-V Peptide 5-Br-Trp24 Analogue AM-6120 with Systemic Block of Histamine-Induced Pruritis.,  61  (21): [PMID:30346167] [10.1021/acs.jmedchem.8b00736]

Source

Source(1):

• Scientific Literature