ID: ALA5085524

Max Phase: Preclinical

Molecular Formula: C154H270N56O33

Molecular Weight: 3434.21

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)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](CO)C(=O)N[C@H](C(N)=O)C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC1=O

Standard InChI:  InChI=1S/C154H270N56O33/c1-14-87(11)120(145(242)202-107(62-65-114(159)215)138(235)191-95-45-27-22-20-18-16-17-19-21-26-44-94(125(222)197-105(56-41-77-184-154(175)176)136(233)205-112(82-211)142(239)206-117(84(5)6)122(160)219)189-128(225)98(48-30-33-69-157)201-146(243)121(88(12)15-2)210-144(241)119(86(9)10)208-143(240)118(85(7)8)207-139(236)108(63-66-116(217)218)200-140(237)109(78-83(3)4)203-134(95)231)209-141(238)111(79-90-42-24-23-25-43-90)204-135(232)104(55-40-76-183-153(173)174)196-131(228)101(52-37-73-180-150(167)168)193-130(227)100(51-36-72-179-149(165)166)194-132(229)102(53-38-74-181-151(169)170)198-137(234)106(61-64-113(158)214)199-133(230)103(54-39-75-182-152(171)172)195-129(226)99(50-35-71-178-148(163)164)192-127(224)97(47-29-32-68-156)190-126(223)96(46-28-31-67-155)188-124(221)93(49-34-70-177-147(161)162)187-115(216)81-185-123(220)110(186-89(13)212)80-91-57-59-92(213)60-58-91/h17,19,23-25,42-43,57-60,83-88,93-112,117-121,211,213H,14-16,18,20-22,26-41,44-56,61-82,155-157H2,1-13H3,(H2,158,214)(H2,159,215)(H2,160,219)(H,185,220)(H,186,212)(H,187,216)(H,188,221)(H,189,225)(H,190,223)(H,191,235)(H,192,224)(H,193,227)(H,194,229)(H,195,226)(H,196,228)(H,197,222)(H,198,234)(H,199,230)(H,200,237)(H,201,243)(H,202,242)(H,203,231)(H,204,232)(H,205,233)(H,206,239)(H,207,236)(H,208,240)(H,209,238)(H,210,241)(H,217,218)(H4,161,162,177)(H4,163,164,178)(H4,165,166,179)(H4,167,168,180)(H4,169,170,181)(H4,171,172,182)(H4,173,174,183)(H4,175,176,184)/b19-17+/t87-,88-,93-,94-,95+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,117-,118-,119-,120-,121-/m0/s1

Standard InChI Key:  GITVEVZSVDXNBP-VVYKUNHUSA-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: 3434.21

Molecular Weight (Monoisotopic): 3432.1171

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