ID: ALA5083800

Max Phase: Preclinical

Molecular Formula: C156H273N59O36S

Molecular Weight: 3583.34

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](Cc1ccc(O)cc1)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](CCSC)NC1=O

Standard InChI:  InChI=1S/C156H273N59O36S/c1-9-87(6)122(147(251)213-114(82-90-53-57-92(218)58-54-90)143(247)206-96-37-18-16-14-12-10-11-13-15-17-36-95(127(231)199-101(44-29-72-183-150(167)168)132(236)196-97(38-19-23-66-157)126(230)193-93(123(162)227)42-27-70-181-148(163)164)195-129(233)100(41-22-26-69-160)198-140(244)110(61-64-119(223)224)210-146(250)121(86(4)5)214-145(249)115(83-120(225)226)212-141(245)109(60-63-118(221)222)208-142(246)111(65-79-252-8)209-131(96)235)215-144(248)112(80-85(2)3)211-138(242)107(50-35-78-189-156(179)180)204-135(239)104(47-32-75-186-153(173)174)201-134(238)103(46-31-74-185-152(171)172)202-136(240)105(48-33-76-187-154(175)176)205-139(243)108(59-62-116(161)219)207-137(241)106(49-34-77-188-155(177)178)203-133(237)102(45-30-73-184-151(169)170)200-130(234)99(40-21-25-68-159)197-128(232)98(39-20-24-67-158)194-125(229)94(43-28-71-182-149(165)166)192-117(220)84-190-124(228)113(191-88(7)216)81-89-51-55-91(217)56-52-89/h11,13,51-58,85-87,93-115,121-122,217-218H,9-10,12,14-50,59-84,157-160H2,1-8H3,(H2,161,219)(H2,162,227)(H,190,228)(H,191,216)(H,192,220)(H,193,230)(H,194,229)(H,195,233)(H,196,236)(H,197,232)(H,198,244)(H,199,231)(H,200,234)(H,201,238)(H,202,240)(H,203,237)(H,204,239)(H,205,243)(H,206,247)(H,207,241)(H,208,246)(H,209,235)(H,210,250)(H,211,242)(H,212,245)(H,213,251)(H,214,249)(H,215,248)(H,221,222)(H,223,224)(H,225,226)(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)/b13-11+/t87-,93-,94-,95-,96+,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,121-,122-/m0/s1

Standard InChI Key:  JHXGDXCMDQELJJ-FTWOASMQSA-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: 3583.34

Molecular Weight (Monoisotopic): 3581.1066

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