ID: ALA5176133

Max Phase: Preclinical

Molecular Formula: C141H217N53O39S8

Molecular Weight: 3535.15

Representations

Canonical SMILES:  CCCC[C@@H]1N[C@@H](CO)C(=O)NCC(=O)N[C@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](Cc4cnc[nH]4)NC(=O)CNC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@@H]5CCCN5C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]5CCCN5C(=O)CN)C(=O)N[C@@H](CO)C(=O)N4)NC(=O)[C@H]([C@@H](C)O)NC3=O)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)N[C@@H](CCCC)C(=O)NC2=O)C(=O)NC1=O

Standard InChI:  InChI=1S/C141H217N53O39S8/c1-7-9-21-77-118(214)191-128(224)93-59-236-239-62-96-127(223)190-109(69(6)198)134(230)185-92-58-235-237-60-94(183-130(226)99-29-18-40-193(99)106(205)47-142)125(221)180-90(56-196)124(220)181-91(112(208)164-52-103(202)171-86(44-72-49-154-65-166-72)110(206)162-51-102(201)170-80(25-14-36-157-138(146)147)114(210)174-81(26-15-37-158-139(148)149)115(211)178-85(43-71-48-161-76-23-12-11-20-75(71)76)120(216)179-87(45-73-50-155-66-167-73)121(217)177-84(42-70-31-33-74(199)34-32-70)123(219)188-107(67(3)4)132(228)186-96)57-234-238-61-95(184-131(227)100-30-19-41-194(100)135(231)83(28-17-39-160-141(152)153)176-122(218)88(46-101(143)200)172-104(203)53-165-113(92)209)126(222)182-97(129(225)192-119(215)78(22-10-8-2)169-89(55-195)111(207)163-54-105(204)173-93)63-240-241-64-98(136(232)233)187-116(212)82(27-16-38-159-140(150)151)175-133(229)108(68(5)197)189-117(213)79(168-77)24-13-35-156-137(144)145/h11-12,20,23,31-34,48-50,65-69,77-100,107-109,161,168-169,195-199H,7-10,13-19,21-22,24-30,35-47,51-64,142H2,1-6H3,(H2,143,200)(H,154,166)(H,155,167)(H,162,206)(H,163,207)(H,164,208)(H,165,209)(H,170,201)(H,171,202)(H,172,203)(H,173,204)(H,174,210)(H,175,229)(H,176,218)(H,177,217)(H,178,211)(H,179,216)(H,180,221)(H,181,220)(H,182,222)(H,183,226)(H,184,227)(H,185,230)(H,186,228)(H,187,212)(H,188,219)(H,189,213)(H,190,223)(H,232,233)(H4,144,145,156)(H4,146,147,157)(H4,148,149,158)(H4,150,151,159)(H4,152,153,160)(H,191,214,224)(H,192,215,225)/t68-,69-,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,107+,108+,109+/m1/s1

Standard InChI Key:  KJQRFXNTNLAISS-PTANJAINSA-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: 3535.15

Molecular Weight (Monoisotopic): 3532.4392

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