ID: ALA5220063

Max Phase: Preclinical

Molecular Formula: C158H256N60O49

Molecular Weight: 3780.16

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)O

Standard InChI:  InChI=1S/C158H256N60O49/c1-10-75(4)120(149(265)218-62-20-30-109(218)145(261)208-94(27-17-59-186-157(176)177)133(249)202-92(25-15-57-184-155(172)173)131(247)200-90(23-13-55-182-153(168)169)129(245)198-88(21-11-53-180-151(164)165)128(244)199-89(22-12-54-181-152(166)167)130(246)201-91(24-14-56-183-154(170)171)132(248)203-93(26-16-58-185-156(174)175)134(250)209-100(150(266)267)28-18-60-187-158(178)179)215-143(259)103(66-83-35-41-86(224)42-36-83)214-146(262)108-29-19-61-217(108)148(264)79(8)194-139(255)101(63-74(2)3)210-122(238)76(5)192-144(260)107(73-220)196-116(231)71-190-127(243)106(72-219)195-115(230)70-188-114(229)69-189-126(242)95(43-48-110(160)225)204-136(252)99(47-52-117(232)233)207-142(258)105(68-119(236)237)211-123(239)77(6)193-147(263)121(80(9)221)216-124(240)78(7)191-140(256)104(67-118(234)235)213-138(254)98(46-51-113(163)228)206-141(257)102(65-82-33-39-85(223)40-34-82)212-137(253)97(45-50-112(162)227)205-135(251)96(44-49-111(161)226)197-125(241)87(159)64-81-31-37-84(222)38-32-81/h31-42,74-80,87-109,120-121,219-224H,10-30,43-73,159H2,1-9H3,(H2,160,225)(H2,161,226)(H2,162,227)(H2,163,228)(H,188,229)(H,189,242)(H,190,243)(H,191,256)(H,192,260)(H,193,263)(H,194,255)(H,195,230)(H,196,231)(H,197,241)(H,198,245)(H,199,244)(H,200,247)(H,201,246)(H,202,249)(H,203,248)(H,204,252)(H,205,251)(H,206,257)(H,207,258)(H,208,261)(H,209,250)(H,210,238)(H,211,239)(H,212,253)(H,213,254)(H,214,262)(H,215,259)(H,216,240)(H,232,233)(H,234,235)(H,236,237)(H,266,267)(H4,164,165,180)(H4,166,167,181)(H4,168,169,182)(H4,170,171,183)(H4,172,173,184)(H4,174,175,185)(H4,176,177,186)(H4,178,179,187)/t75-,76-,77-,78-,79-,80+,87-,88+,89+,90+,91+,92+,93+,94+,95-,96-,97-,98-,99-,100+,101-,102-,103-,104-,105-,106-,107-,108-,109-,120-,121-/m0/s1

Standard InChI Key:  NPZJHXXYERTBSZ-VAIVRDDCSA-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: 3780.16

Molecular Weight (Monoisotopic): 3777.9385

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. Martín-Acosta P, Xiao X..  (2021)  PROTACs to address the challenges facing small molecule inhibitors.,  210  [PMID:33189436] [10.1016/j.ejmech.2020.112993]

Source

Source(1):

• Scientific Literature