ID: ALA3318150

Max Phase: Preclinical

Molecular Formula: C174H255N47O40S8

Molecular Weight: 3901.78

Molecule Type: Small molecule

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](N)Cc3ccc(O)cc3)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](Cc3c[nH]c4ccccc34)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](Cc1c[nH]c4ccccc14)C(=O)Nc1ccccc1)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/C174H255N47O40S8/c1-91(2)71-123(158(247)210-125(157(246)193-100-33-11-10-12-34-100)74-96-79-188-107-39-17-13-35-102(96)107)206-149(238)113(45-23-28-64-177)196-146(235)111(43-21-26-62-175)195-147(236)112(44-22-27-63-176)200-166(255)132-86-265-267-88-134-170(259)217-133-87-266-264-85-131(214-144(233)106(180)73-95-50-52-101(224)53-51-95)165(254)204-119(54-57-137(181)225)153(242)198-114(46-24-29-65-178)150(239)208-126(75-97-80-189-108-40-18-14-36-103(97)108)160(249)205-122(61-70-263-9)155(244)209-128(77-99-82-191-110-42-20-16-38-105(99)110)163(252)221-143(94(7)223)172(261)219-136(169(258)212-129(78-141(231)232)162(251)213-130(84-222)164(253)203-120(56-59-140(229)230)154(243)199-116(48-31-67-186-173(182)183)148(237)197-115(152(241)215-134)47-25-30-66-179)90-269-268-89-135(218-171(260)142(93(5)6)220-156(245)121(60-69-262-8)194-138(226)83-192-145(234)118(202-167(133)256)55-58-139(227)228)168(257)201-117(49-32-68-187-174(184)185)151(240)207-124(72-92(3)4)159(248)211-127(161(250)216-132)76-98-81-190-109-41-19-15-37-104(98)109/h10-20,33-42,50-53,79-82,91-94,106,111-136,142-143,188-191,222-224H,21-32,43-49,54-78,83-90,175-180H2,1-9H3,(H2,181,225)(H,192,234)(H,193,246)(H,194,226)(H,195,236)(H,196,235)(H,197,237)(H,198,242)(H,199,243)(H,200,255)(H,201,257)(H,202,256)(H,203,253)(H,204,254)(H,205,249)(H,206,238)(H,207,240)(H,208,239)(H,209,244)(H,210,247)(H,211,248)(H,212,258)(H,213,251)(H,214,233)(H,215,241)(H,216,250)(H,217,259)(H,218,260)(H,219,261)(H,220,245)(H,221,252)(H,227,228)(H,229,230)(H,231,232)(H4,182,183,186)(H4,184,185,187)/t94-,106+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125+,126+,127+,128+,129+,130+,131+,132+,133+,134+,135+,136+,142+,143+/m1/s1

Standard InChI Key:  QNKZEONOQHPXDA-PCSBBOSSSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 3901.78

Molecular Weight (Monoisotopic): 3898.7130

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. Park JH, Carlin KP, Wu G, Ilyin VI, Musza LL, Blake PR, Kyle DJ..  (2014)  Studies examining the relationship between the chemical structure of protoxin II and its activity on voltage gated sodium channels.,  57  (15): [PMID:25026046] [10.1021/jm500687u]

Source

Source(1):

• Scientific Literature