ID: ALA5078220

Max Phase: Preclinical

Molecular Formula: C154H279N61O34

Molecular Weight: 3529.32

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[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](Cc2ccc(O)cc2)NC(C)=O)[C@@H](C)CC)CCCCCC/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)NC1=O

Standard InChI:  InChI=1S/C154H279N61O34/c1-10-86(7)119(144(248)210-108(61-64-114(161)219)138(242)198-94-41-20-18-16-14-12-13-15-17-19-40-93(126(230)201-100(49-33-73-183-148(167)168)130(234)196-95(42-21-26-66-155)124(228)193-91(121(162)225)47-31-71-181-146(163)164)195-128(232)98(45-24-29-69-158)199-139(243)109(62-65-116(221)222)209-143(247)118(85(5)6)213-142(246)112(82-117(223)224)212-145(249)120(87(8)11-2)214-140(244)99(200-125(94)229)46-25-30-70-159)215-141(245)110(80-84(3)4)211-136(240)106(55-39-79-189-154(179)180)206-133(237)103(52-36-76-186-151(173)174)203-132(236)102(51-35-75-185-150(171)172)204-134(238)104(53-37-77-187-152(175)176)207-137(241)107(60-63-113(160)218)208-135(239)105(54-38-78-188-153(177)178)205-131(235)101(50-34-74-184-149(169)170)202-129(233)97(44-23-28-68-157)197-127(231)96(43-22-27-67-156)194-123(227)92(48-32-72-182-147(165)166)192-115(220)83-190-122(226)111(191-88(9)216)81-89-56-58-90(217)59-57-89/h13,15,56-59,84-87,91-112,118-120,217H,10-12,14,16-55,60-83,155-159H2,1-9H3,(H2,160,218)(H2,161,219)(H2,162,225)(H,190,226)(H,191,216)(H,192,220)(H,193,228)(H,194,227)(H,195,232)(H,196,234)(H,197,231)(H,198,242)(H,199,243)(H,200,229)(H,201,230)(H,202,233)(H,203,236)(H,204,238)(H,205,235)(H,206,237)(H,207,241)(H,208,239)(H,209,247)(H,210,248)(H,211,240)(H,212,249)(H,213,246)(H,214,244)(H,215,245)(H,221,222)(H,223,224)(H4,163,164,181)(H4,165,166,182)(H4,167,168,183)(H4,169,170,184)(H4,171,172,185)(H4,173,174,186)(H4,175,176,187)(H4,177,178,188)(H4,179,180,189)/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:  SKHULCLEUPJABS-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: 3529.32

Molecular Weight (Monoisotopic): 3527.1978

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