ID: ALA5083528

Max Phase: Preclinical

Molecular Formula: C154H270N54O32

Molecular Weight: 3390.20

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)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](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(C)C)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](C(N)=O)C(C)C)NC(=O)[C@H](CCCCN)NC1=O

Standard InChI:  InChI=1S/C154H270N54O32/c1-16-89(14)122-147(240)198-99(50-31-35-67-157)129(222)187-95(126(219)190-101(53-38-70-177-149(164)165)130(223)189-100(51-32-36-68-158)137(230)204-118(85(6)7)123(161)216)46-27-22-20-18-17-19-21-23-28-47-96(135(228)199-109(77-84(4)5)142(235)206-120(87(10)11)145(238)203-113(81-117(214)215)143(236)207-121(88(12)13)146(239)208-122)196-141(234)112(80-115(160)212)201-140(233)111(78-91-44-25-24-26-45-91)200-139(232)108(76-83(2)3)202-144(237)119(86(8)9)205-138(231)106(58-43-75-182-154(174)175)195-133(226)103(55-40-72-179-151(168)169)192-132(225)104(56-41-73-180-152(170)171)194-136(229)107(63-64-114(159)211)197-134(227)105(57-42-74-181-153(172)173)193-131(224)102(54-39-71-178-150(166)167)191-128(221)98(49-30-34-66-156)188-127(220)97(48-29-33-65-155)186-125(218)94(52-37-69-176-148(162)163)185-116(213)82-183-124(217)110(184-90(15)209)79-92-59-61-93(210)62-60-92/h18,20,24-26,44-45,59-62,83-89,94-113,118-122,210H,16-17,19,21-23,27-43,46-58,63-82,155-158H2,1-15H3,(H2,159,211)(H2,160,212)(H2,161,216)(H,183,217)(H,184,209)(H,185,213)(H,186,218)(H,187,222)(H,188,220)(H,189,223)(H,190,219)(H,191,221)(H,192,225)(H,193,224)(H,194,229)(H,195,226)(H,196,234)(H,197,227)(H,198,240)(H,199,228)(H,200,232)(H,201,233)(H,202,237)(H,203,238)(H,204,230)(H,205,231)(H,206,235)(H,207,236)(H,208,239)(H,214,215)(H4,162,163,176)(H4,164,165,177)(H4,166,167,178)(H4,168,169,179)(H4,170,171,180)(H4,172,173,181)(H4,174,175,182)/b20-18+/t89-,94-,95-,96+,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,118-,119-,120-,121-,122-/m0/s1

Standard InChI Key:  QHAJYWBCVOVFNV-UMCBKXFVSA-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: 3390.20

Molecular Weight (Monoisotopic): 3388.1160

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