ID: ALA5170487

Max Phase: Preclinical

Molecular Formula: C126H198N42O38S4

Molecular Weight: 3037.49

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](N)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)O)NC(=O)[C@H]([C@@H](C)CC)NC1=O

Standard InChI:  InChI=1S/C126H198N42O38S4/c1-11-57(5)93-113(195)155-77(44-88(130)174)109(191)166-97(61(9)171)117(199)151-73(31-21-37-141-125(135)136)104(186)152-79(46-92(179)180)107(189)158-82(52-170)120(202)168-40-24-33-85(168)111(193)154-75(41-63-47-143-69-27-17-15-25-65(63)69)102(184)146-49-89(175)147-72(30-20-36-140-124(133)134)103(185)159-83(121(203)204)55-209-210-56-84(122(205)206)160-114(196)94(58(6)12-2)164-116(198)96(60(8)14-4)162-108(190)76(43-87(129)173)156-118(200)98(62(10)172)165-105(187)74(32-22-38-142-126(137)138)150-106(188)78(45-91(177)178)153-110(192)81(51-169)157-112(194)86-34-23-39-167(86)119(201)80(42-64-48-144-70-28-18-16-26-66(64)70)148-90(176)50-145-101(183)71(29-19-35-139-123(131)132)149-99(181)67(127)53-207-208-54-68(128)100(182)161-95(59(7)13-3)115(197)163-93/h15-18,25-28,47-48,57-62,67-68,71-86,93-98,143-144,169-172H,11-14,19-24,29-46,49-56,127-128H2,1-10H3,(H2,129,173)(H2,130,174)(H,145,183)(H,146,184)(H,147,175)(H,148,176)(H,149,181)(H,150,188)(H,151,199)(H,152,186)(H,153,192)(H,154,193)(H,155,195)(H,156,200)(H,157,194)(H,158,189)(H,159,185)(H,160,196)(H,161,182)(H,162,190)(H,163,197)(H,164,198)(H,165,187)(H,166,191)(H,177,178)(H,179,180)(H,203,204)(H,205,206)(H4,131,132,139)(H4,133,134,140)(H4,135,136,141)(H4,137,138,142)/t57-,58-,59-,60-,61+,62+,67-,68-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,93-,94-,95-,96-,97-,98-/m0/s1

Standard InChI Key:  UOKCZWBEALCFGW-SALBZOQXSA-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: 3037.49

Molecular Weight (Monoisotopic): 3035.3735

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