ID: ALA5091207

Max Phase: Preclinical

Molecular Formula: C152H272N56O34

Molecular Weight: 3428.21

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C152H272N56O34/c1-16-84(12)117(142(240)199-104(60-63-110(157)212)135(233)189-92-43-27-25-23-21-19-20-22-24-26-42-91(123(221)195-101(53-40-74-181-151(171)172)133(231)202-108(78-113(216)217)139(237)203-114(81(6)7)120(158)218)187-125(223)95(46-30-33-67-155)190-136(234)105(61-64-112(214)215)200-143(241)118(85(13)17-2)208-144(242)119(86(14)18-3)207-141(239)116(83(10)11)205-138(236)106(76-80(4)5)201-132(92)230)206-140(238)115(82(8)9)204-137(235)102(54-41-75-182-152(173)174)197-130(228)98(50-37-71-178-148(165)166)193-128(226)97(49-36-70-177-147(163)164)192-129(227)99(51-38-72-179-149(167)168)196-134(232)103(59-62-109(156)211)198-131(229)100(52-39-73-180-150(169)170)194-127(225)96(48-35-69-176-146(161)162)191-126(224)94(45-29-32-66-154)188-124(222)93(44-28-31-65-153)186-122(220)90(47-34-68-175-145(159)160)185-111(213)79-183-121(219)107(184-87(15)209)77-88-55-57-89(210)58-56-88/h20,22,55-58,80-86,90-108,114-119,210H,16-19,21,23-54,59-79,153-155H2,1-15H3,(H2,156,211)(H2,157,212)(H2,158,218)(H,183,219)(H,184,209)(H,185,213)(H,186,220)(H,187,223)(H,188,222)(H,189,233)(H,190,234)(H,191,224)(H,192,227)(H,193,226)(H,194,225)(H,195,221)(H,196,232)(H,197,228)(H,198,229)(H,199,240)(H,200,241)(H,201,230)(H,202,231)(H,203,237)(H,204,235)(H,205,236)(H,206,238)(H,207,239)(H,208,242)(H,214,215)(H,216,217)(H4,159,160,175)(H4,161,162,176)(H4,163,164,177)(H4,165,166,178)(H4,167,168,179)(H4,169,170,180)(H4,171,172,181)(H4,173,174,182)/b22-20+/t84-,85-,86-,90-,91-,92+,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,114-,115-,116-,117-,118-,119-/m0/s1

Standard InChI Key:  KPFWXIBLKRIJQT-UCDPABSNSA-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: 3428.21

Molecular Weight (Monoisotopic): 3426.1276

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