ID: ALA5094688

Max Phase: Preclinical

Molecular Formula: C153H275N61O36

Molecular Weight: 3545.27

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)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](CC(C)C)C(=O)N[C@@H](CCCCN)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](CC(C)C)NC1=O

Standard InChI:  InChI=1S/C153H275N61O36/c1-83(2)78-109(141(247)206-97(42-21-26-68-158)128(234)207-105(56-60-113(159)217)137(243)197-92-37-16-14-12-10-8-9-11-13-15-36-91(124(230)199-98(45-29-71-182-147(166)167)129(235)195-93(38-17-22-64-154)123(229)192-89(120(161)226)43-27-69-180-145(162)163)194-126(232)96(41-20-25-67-157)198-139(245)108(59-63-117(222)223)210-144(250)119(85(5)6)214-143(249)112(81-118(224)225)213-140(246)107(58-62-116(220)221)209-142(248)110(79-84(3)4)211-135(92)241)212-136(242)104(51-35-77-188-153(178)179)204-132(238)101(48-32-74-185-150(172)173)201-131(237)100(47-31-73-184-149(170)171)202-133(239)102(49-33-75-186-151(174)175)205-138(244)106(57-61-114(160)218)208-134(240)103(50-34-76-187-152(176)177)203-130(236)99(46-30-72-183-148(168)169)200-127(233)95(40-19-24-66-156)196-125(231)94(39-18-23-65-155)193-122(228)90(44-28-70-181-146(164)165)191-115(219)82-189-121(227)111(190-86(7)215)80-87-52-54-88(216)55-53-87/h9,11,52-55,83-85,89-112,119,216H,8,10,12-51,56-82,154-158H2,1-7H3,(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,194,232)(H,195,235)(H,196,231)(H,197,243)(H,198,245)(H,199,230)(H,200,233)(H,201,237)(H,202,239)(H,203,236)(H,204,238)(H,205,244)(H,206,247)(H,207,234)(H,208,240)(H,209,248)(H,210,250)(H,211,241)(H,212,242)(H,213,246)(H,214,249)(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)/b11-9+/t89-,90-,91-,92+,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,119-/m0/s1

Standard InChI Key:  LTZUGADQZLMVNO-PPELRANPSA-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