ID: ALA5086110

Max Phase: Preclinical

Molecular Formula: C149H264N58O37

Molecular Weight: 3460.12

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C149H264N58O37/c1-9-81(6)116(141(244)203-102(55-60-110(156)212)135(238)191-89-36-18-16-14-12-10-11-13-15-17-35-88(123(226)194-95(44-30-70-177-145(164)165)128(231)189-90(37-19-23-63-150)122(225)186-86(117(157)220)41-27-67-174-142(158)159)188-125(228)93(40-22-26-66-153)192-136(239)104(57-62-113(216)217)202-140(243)115(80(4)5)206-139(242)107(77-114(218)219)205-137(240)103(56-61-112(214)215)201-134(237)101(199-127(89)230)54-59-109(155)211)207-138(241)105(75-79(2)3)204-118(221)82(7)183-120(223)94(43-29-69-176-144(162)163)193-129(232)96(45-31-71-178-146(166)167)196-131(234)98(47-33-73-180-148(170)171)198-133(236)100(53-58-108(154)210)200-132(235)99(48-34-74-181-149(172)173)197-130(233)97(46-32-72-179-147(168)169)195-126(229)92(39-21-25-65-152)190-124(227)91(38-20-24-64-151)187-121(224)87(42-28-68-175-143(160)161)185-111(213)78-182-119(222)106(184-83(8)208)76-84-49-51-85(209)52-50-84/h11,13,49-52,79-82,86-107,115-116,209H,9-10,12,14-48,53-78,150-153H2,1-8H3,(H2,154,210)(H2,155,211)(H2,156,212)(H2,157,220)(H,182,222)(H,183,223)(H,184,208)(H,185,213)(H,186,225)(H,187,224)(H,188,228)(H,189,231)(H,190,227)(H,191,238)(H,192,239)(H,193,232)(H,194,226)(H,195,229)(H,196,234)(H,197,233)(H,198,236)(H,199,230)(H,200,235)(H,201,237)(H,202,243)(H,203,244)(H,204,221)(H,205,240)(H,206,242)(H,207,241)(H,214,215)(H,216,217)(H,218,219)(H4,158,159,174)(H4,160,161,175)(H4,162,163,176)(H4,164,165,177)(H4,166,167,178)(H4,168,169,179)(H4,170,171,180)(H4,172,173,181)/b13-11+/t81-,82-,86-,87-,88-,89+,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,115-,116-/m0/s1

Standard InChI Key:  TXSXXPLAJFTHNP-FZSSPLNMSA-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: 3460.12

Molecular Weight (Monoisotopic): 3458.0559

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