ID: ALA5086836

Max Phase: Preclinical

Molecular Formula: C153H274N60O36

Molecular Weight: 3530.26

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H]1CCCCCC/C=C/CCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC1=O)[C@@H](C)CC

Standard InChI:  InChI=1S/C153H274N60O36/c1-10-84(7)118(143(248)207-96-39-20-18-16-14-12-13-15-17-19-38-91(124(229)197-97(46-31-71-181-147(165)166)129(234)194-92(40-21-25-65-154)123(228)191-89(120(160)225)44-29-69-179-145(161)162)193-126(231)95(43-24-28-68-157)196-138(243)107(60-64-115(221)222)208-142(247)117(83(5)6)211-141(246)110(80-116(223)224)210-139(244)106(59-63-114(219)220)206-137(242)105(204-128(96)233)58-62-112(159)217)213-144(249)119(85(8)11-2)212-140(245)108(78-82(3)4)209-135(240)103(52-37-77-187-153(177)178)202-132(237)100(49-34-74-184-150(171)172)199-131(236)99(48-33-73-183-149(169)170)200-133(238)101(50-35-75-185-151(173)174)203-136(241)104(57-61-111(158)216)205-134(239)102(51-36-76-186-152(175)176)201-130(235)98(47-32-72-182-148(167)168)198-127(232)94(42-23-27-67-156)195-125(230)93(41-22-26-66-155)192-122(227)90(45-30-70-180-146(163)164)190-113(218)81-188-121(226)109(189-86(9)214)79-87-53-55-88(215)56-54-87/h13,15,53-56,82-85,89-110,117-119,215H,10-12,14,16-52,57-81,154-157H2,1-9H3,(H2,158,216)(H2,159,217)(H2,160,225)(H,188,226)(H,189,214)(H,190,218)(H,191,228)(H,192,227)(H,193,231)(H,194,234)(H,195,230)(H,196,243)(H,197,229)(H,198,232)(H,199,236)(H,200,238)(H,201,235)(H,202,237)(H,203,241)(H,204,233)(H,205,239)(H,206,242)(H,207,248)(H,208,247)(H,209,240)(H,210,244)(H,211,246)(H,212,245)(H,213,249)(H,219,220)(H,221,222)(H,223,224)(H4,161,162,179)(H4,163,164,180)(H4,165,166,181)(H4,167,168,182)(H4,169,170,183)(H4,171,172,184)(H4,173,174,185)(H4,175,176,186)(H4,177,178,187)/b15-13+/t84-,85-,89-,90-,91-,92-,93-,94-,95-,96+,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,117-,118-,119-/m0/s1

Standard InChI Key:  XLYZUTFIXLHNDV-XCYLOSMWSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 3530.26

Molecular Weight (Monoisotopic): 3528.1454

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. Yang Q, Qiu X, Zhang X, Yu Y, Li N, Wei X, Feng G, Li Y, Zhao Y, Wang R..  (2021)  Optimization of Beclin 1-Targeting Stapled Peptides by Staple Scanning Leads to Enhanced Antiproliferative Potency in Cancer Cells.,  64  (18.0): [PMID:34506131] [10.1021/acs.jmedchem.1c00870]

Source

Source(1):

• Scientific Literature