ID: ALA5089668

Max Phase: Preclinical

Molecular Formula: C153H275N61O36

Molecular Weight: 3545.27

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

Standard InChI:  InChI=1S/C153H275N61O36/c1-8-85(6)119(144(250)210-106(58-62-113(160)218)138(244)198-92-38-17-15-13-11-9-10-12-14-16-37-91(125(231)200-98(46-30-72-182-147(166)167)130(236)195-93(39-18-23-65-154)123(229)192-89(120(161)226)44-28-70-180-145(162)163)194-127(233)96(42-21-26-68-157)199-139(245)108(60-64-116(222)223)209-143(249)118(84(4)5)213-142(248)111(81-117(224)225)212-140(246)107(59-63-115(220)221)208-129(235)97(197-124(92)230)43-22-27-69-158)214-141(247)109(79-83(2)3)211-136(242)104(52-36-78-188-153(178)179)205-133(239)101(49-33-75-185-150(172)173)202-132(238)100(48-32-74-184-149(170)171)203-134(240)102(50-34-76-186-151(174)175)206-137(243)105(57-61-112(159)217)207-135(241)103(51-35-77-187-152(176)177)204-131(237)99(47-31-73-183-148(168)169)201-128(234)95(41-20-25-67-156)196-126(232)94(40-19-24-66-155)193-122(228)90(45-29-71-181-146(164)165)191-114(219)82-189-121(227)110(190-86(7)215)80-87-53-55-88(216)56-54-87/h10,12,53-56,83-85,89-111,118-119,216H,8-9,11,13-52,57-82,154-158H2,1-7H3,(H2,159,217)(H2,160,218)(H2,161,226)(H,189,227)(H,190,215)(H,191,219)(H,192,229)(H,193,228)(H,194,233)(H,195,236)(H,196,232)(H,197,230)(H,198,244)(H,199,245)(H,200,231)(H,201,234)(H,202,238)(H,203,240)(H,204,237)(H,205,239)(H,206,243)(H,207,241)(H,208,235)(H,209,249)(H,210,250)(H,211,242)(H,212,246)(H,213,248)(H,214,247)(H,220,221)(H,222,223)(H,224,225)(H4,162,163,180)(H4,164,165,181)(H4,166,167,182)(H4,168,169,183)(H4,170,171,184)(H4,172,173,185)(H4,174,175,186)(H4,176,177,187)(H4,178,179,188)/b12-10+/t85-,89-,90-,91-,92+,93-,94-,95-,96-,97-,98+,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,118-,119-/m0/s1

Standard InChI Key:  CIMKJHIKCYAUFT-OTPHUNNASA-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: 3545.27

Molecular Weight (Monoisotopic): 3543.1563

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