ID: ALA5180704

Max Phase: Preclinical

Molecular Formula: C168H256N52O66S4

Molecular Weight: 4188.46

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC1=O

Standard InChI:  InChI=1S/C168H256N52O66S4/c1-11-71(5)125-155(275)203-95(53-112(172)228)147(267)218-129(75(9)225)159(279)197-87(31-21-45-183-167(177)178)136(256)199-99(57-123(247)248)145(265)209-105(66-224)162(282)220-48-24-33-109(220)153(273)202-93(49-77-59-185-83-27-17-15-25-79(77)83)134(254)188-61-113(229)189-86(30-20-44-182-166(175)176)135(255)212-108(164(285)286)70-290-289-68-106(151(271)196-91(37-41-117(235)236)139(259)207-102(63-221)148(268)194-89(35-39-115(231)232)137(257)200-98(56-122(245)246)144(264)205-101(163(283)284)58-124(249)250)211-156(276)126(72(6)12-2)216-157(277)127(73(7)13-3)213-146(266)94(52-111(171)227)204-160(280)130(76(10)226)217-141(261)88(32-22-46-184-168(179)180)192-143(263)97(55-121(243)244)201-150(270)104(65-223)208-154(274)110-34-23-47-219(110)161(281)100(50-78-60-186-84-28-18-16-26-80(78)84)190-114(230)62-187-133(253)85(29-19-43-181-165(173)174)191-132(252)82(170)67-287-288-69-107(152(272)214-128(74(8)14-4)158(278)215-125)210-140(260)92(38-42-118(237)238)195-149(269)103(64-222)206-138(258)90(36-40-116(233)234)193-142(262)96(54-120(241)242)198-131(251)81(169)51-119(239)240/h15-18,25-28,59-60,71-76,81-82,85-110,125-130,185-186,221-226H,11-14,19-24,29-58,61-70,169-170H2,1-10H3,(H2,171,227)(H2,172,228)(H,187,253)(H,188,254)(H,189,229)(H,190,230)(H,191,252)(H,192,263)(H,193,262)(H,194,268)(H,195,269)(H,196,271)(H,197,279)(H,198,251)(H,199,256)(H,200,257)(H,201,270)(H,202,273)(H,203,275)(H,204,280)(H,205,264)(H,206,258)(H,207,259)(H,208,274)(H,209,265)(H,210,260)(H,211,276)(H,212,255)(H,213,266)(H,214,272)(H,215,278)(H,216,277)(H,217,261)(H,218,267)(H,231,232)(H,233,234)(H,235,236)(H,237,238)(H,239,240)(H,241,242)(H,243,244)(H,245,246)(H,247,248)(H,249,250)(H,283,284)(H,285,286)(H4,173,174,181)(H4,175,176,182)(H4,177,178,183)(H4,179,180,184)/t71-,72-,73-,74-,75+,76+,81-,82-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,125-,126-,127-,128-,129-,130-/m0/s1

Standard InChI Key:  HZAUAWNTRGYXBC-AJKZQGAHSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 4188.46

Molecular Weight (Monoisotopic): 4185.7157

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. Ho TNT, Abraham N, Lewis RJ..  (2022)  Synthesis of full-length homodimer αD-VxXXB that targets human α7 nicotinic acetylcholine receptors.,  13  (11.0): [PMID:36439982] [10.1039/d2md00188h]

Source

Source(1):

• Scientific Literature