ID: ALA5086210

Max Phase: Preclinical

Molecular Formula: C155H280N62O35

Molecular Weight: 3572.34

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

Standard InChI:  InChI=1S/C155H280N62O35/c1-10-86(7)119(144(251)213-109(61-65-116(224)225)140(247)200-94-40-20-18-16-14-12-13-15-17-19-39-93(125(232)202-99(47-31-73-184-148(166)167)130(237)198-95(41-21-25-67-156)124(231)195-91(121(161)228)45-29-71-182-146(162)163)197-128(235)98(44-24-28-70-159)201-139(246)108(60-64-115(222)223)212-143(250)118(85(5)6)215-145(252)120(87(8)11-2)216-141(248)110(62-66-117(226)227)211-136(243)105(204-126(94)233)53-37-79-190-154(178)179)217-142(249)111(81-84(3)4)214-137(244)106(54-38-80-191-155(180)181)208-133(240)102(50-34-76-187-151(172)173)205-132(239)101(49-33-75-186-150(170)171)206-134(241)103(51-35-77-188-152(174)175)209-138(245)107(59-63-113(160)220)210-135(242)104(52-36-78-189-153(176)177)207-131(238)100(48-32-74-185-149(168)169)203-129(236)97(43-23-27-69-158)199-127(234)96(42-22-26-68-157)196-123(230)92(46-30-72-183-147(164)165)194-114(221)83-192-122(229)112(193-88(9)218)82-89-55-57-90(219)58-56-89/h13,15,55-58,84-87,91-112,118-120,219H,10-12,14,16-54,59-83,156-159H2,1-9H3,(H2,160,220)(H2,161,228)(H,192,229)(H,193,218)(H,194,221)(H,195,231)(H,196,230)(H,197,235)(H,198,237)(H,199,234)(H,200,247)(H,201,246)(H,202,232)(H,203,236)(H,204,233)(H,205,239)(H,206,241)(H,207,238)(H,208,240)(H,209,245)(H,210,242)(H,211,243)(H,212,250)(H,213,251)(H,214,244)(H,215,252)(H,216,248)(H,217,249)(H,222,223)(H,224,225)(H,226,227)(H4,162,163,182)(H4,164,165,183)(H4,166,167,184)(H4,168,169,185)(H4,170,171,186)(H4,172,173,187)(H4,174,175,188)(H4,176,177,189)(H4,178,179,190)(H4,180,181,191)/b15-13+/t86-,87-,91-,92-,93-,94+,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,118-,119-,120-/m0/s1

Standard InChI Key:  LFVJCPPNMOSTBP-LOIVHZOFSA-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: 3572.34

Molecular Weight (Monoisotopic): 3570.2036

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