ID: ALA4454760

Max Phase: Preclinical

Molecular Formula: C173H268N48O46S8

Molecular Weight: 4012.87

Molecule Type: Unknown

Representations

Canonical SMILES:  CSCC[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H]3CCCN3C(=O)CN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@H](C(C)C)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O)CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC3=O)C(=O)N2

Standard InChI:  InChI=1S/C173H268N48O46S8/c1-88(2)69-116-154(249)208-121(75-96-79-189-102-32-15-13-30-100(96)102)159(254)215-125(162(257)197-104(34-17-22-60-175)143(238)192-103(33-16-21-59-174)142(237)193-105(35-18-23-61-176)145(240)205-117(70-89(3)4)155(250)211-123(171(266)267)71-90(5)6)82-270-273-85-128-167(262)216-127-84-272-271-83-126(214-157(252)118(72-93-41-45-97(224)46-42-93)206-156(251)119(73-94-43-47-98(225)48-44-94)210-168(263)131-40-28-66-221(131)135(229)77-179)164(259)202-111(49-53-132(180)226)149(244)195-106(36-19-24-62-177)146(241)207-120(74-95-78-188-101-31-14-12-29-99(95)101)158(253)203-115(58-68-269-11)151(246)200-112(50-54-133(181)227)152(247)220-140(92(9)223)170(265)218-130(166(261)209-122(76-138(234)235)160(255)212-124(81-222)161(256)201-113(52-56-137(232)233)150(245)196-108(38-26-64-186-172(182)183)144(239)194-107(148(243)213-128)37-20-25-63-178)87-275-274-86-129(165(260)198-109(147(242)204-116)39-27-65-187-173(184)185)217-169(264)139(91(7)8)219-153(248)114(57-67-268-10)191-134(228)80-190-141(236)110(199-163(127)258)51-55-136(230)231/h12-15,29-32,41-48,78-79,88-92,103-131,139-140,188-189,222-225H,16-28,33-40,49-77,80-87,174-179H2,1-11H3,(H2,180,226)(H2,181,227)(H,190,236)(H,191,228)(H,192,238)(H,193,237)(H,194,239)(H,195,244)(H,196,245)(H,197,257)(H,198,260)(H,199,258)(H,200,246)(H,201,256)(H,202,259)(H,203,253)(H,204,242)(H,205,240)(H,206,251)(H,207,241)(H,208,249)(H,209,261)(H,210,263)(H,211,250)(H,212,255)(H,213,243)(H,214,252)(H,215,254)(H,216,262)(H,217,264)(H,218,265)(H,219,248)(H,220,247)(H,230,231)(H,232,233)(H,234,235)(H,266,267)(H4,182,183,186)(H4,184,185,187)/t92-,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+,129+,130+,131+,139+,140+/m1/s1

Standard InChI Key:  QJETWCFGSMIKHY-DCMLMJKOSA-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: 4012.87

Molecular Weight (Monoisotopic): 4009.7873

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. Mulcahy JV, Pajouhesh H, Beckley JT, Delwig A, Du Bois J, Hunter JC..  (2019)  Challenges and Opportunities for Therapeutics Targeting the Voltage-Gated Sodium Channel Isoform Na_V1.7.,  62  (19): [PMID:31012583] [10.1021/acs.jmedchem.8b01906]

Source

Source(1):

• Scientific Literature