ID: ALA5202162

Max Phase: Preclinical

Molecular Formula: C132H202N48O38S6

Molecular Weight: 3261.77

Representations

Canonical SMILES:  CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCCC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)[C@@H](C)O)CSSC[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]3CSSC[C@@H](C(=O)N4CCC[C@H]4C(=O)NCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CO)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N3)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c3ccccc13)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C(C)C)NC2=O

Standard InChI:  InChI=1S/C132H202N48O38S6/c1-7-9-20-74-111(201)171-85(53-182)117(207)176-92-60-223-220-56-88-119(209)172-86(54-183)118(208)175-91(127(217)179-37-17-27-93(179)122(212)154-51-100(192)193)59-224-221-57-89(160-99(191)50-152-106(196)83(43-95(133)187)169-110(200)77(25-15-35-147-131(139)140)165-123(213)94-28-18-38-180(94)128(92)218)120(210)178-103(65(6)185)126(216)174-90(58-222-219-55-87(107(197)153-48-97(189)158-84(52-181)116(206)164-74)173-112(202)75(21-10-8-2)162-109(199)78(26-16-36-148-132(141)142)166-124(214)101(134)64(5)184)121(211)177-102(63(3)4)125(215)170-79(39-66-29-31-70(186)32-30-66)113(203)168-82(42-69-46-144-62-156-69)115(205)167-80(40-67-44-149-72-22-12-11-19-71(67)72)114(204)163-76(24-14-34-146-130(137)138)108(198)161-73(23-13-33-145-129(135)136)104(194)150-47-96(188)157-81(41-68-45-143-61-155-68)105(195)151-49-98(190)159-88/h11-12,19,22,29-32,44-46,61-65,73-94,101-103,149,181-186H,7-10,13-18,20-21,23-28,33-43,47-60,134H2,1-6H3,(H2,133,187)(H,143,155)(H,144,156)(H,150,194)(H,151,195)(H,152,196)(H,153,197)(H,154,212)(H,157,188)(H,158,189)(H,159,190)(H,160,191)(H,161,198)(H,162,199)(H,163,204)(H,164,206)(H,165,213)(H,166,214)(H,167,205)(H,168,203)(H,169,200)(H,170,215)(H,171,201)(H,172,209)(H,173,202)(H,174,216)(H,175,208)(H,176,207)(H,177,211)(H,178,210)(H,192,193)(H4,135,136,145)(H4,137,138,146)(H4,139,140,147)(H4,141,142,148)/t64-,65-,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,101+,102+,103+/m1/s1

Standard InChI Key:  UBNNOXAZLNXHIK-VNZHBOEZSA-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: 3261.77

Molecular Weight (Monoisotopic): 3259.3674

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