ID: ALA5093197

Max Phase: Preclinical

Molecular Formula: C153H277N63O34S

Molecular Weight: 3575.37

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[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](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](CC(C)C)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/C153H277N63O34S/c1-9-85(6)118(143(250)212-106(58-61-113(159)220)136(243)199-92-38-18-16-14-12-10-11-13-15-17-37-91(123(230)200-97(45-29-70-183-146(165)166)128(235)197-93(39-19-23-64-154)122(229)194-89(119(160)226)43-27-68-181-144(161)162)196-126(233)96(42-22-26-67-157)208-140(247)109(79-83(2)3)214-142(249)117(84(4)5)215-141(248)111(81-116(224)225)213-137(244)107(59-62-115(222)223)210-138(245)108(63-78-251-8)211-127(92)234)216-139(246)104(52-36-77-190-153(179)180)207-133(240)101(49-33-74-187-150(173)174)204-131(238)99(47-31-72-185-148(169)170)202-130(237)100(48-32-73-186-149(171)172)203-132(239)102(50-34-75-188-151(175)176)206-135(242)105(57-60-112(158)219)209-134(241)103(51-35-76-189-152(177)178)205-129(236)98(46-30-71-184-147(167)168)201-125(232)95(41-21-25-66-156)198-124(231)94(40-20-24-65-155)195-121(228)90(44-28-69-182-145(163)164)193-114(221)82-191-120(227)110(192-86(7)217)80-87-53-55-88(218)56-54-87/h11,13,53-56,83-85,89-111,117-118,218H,9-10,12,14-52,57-82,154-157H2,1-8H3,(H2,158,219)(H2,159,220)(H2,160,226)(H,191,227)(H,192,217)(H,193,221)(H,194,229)(H,195,228)(H,196,233)(H,197,235)(H,198,231)(H,199,243)(H,200,230)(H,201,232)(H,202,237)(H,203,239)(H,204,238)(H,205,236)(H,206,242)(H,207,240)(H,208,247)(H,209,241)(H,210,245)(H,211,234)(H,212,250)(H,213,244)(H,214,249)(H,215,248)(H,216,246)(H,222,223)(H,224,225)(H4,161,162,181)(H4,163,164,182)(H4,165,166,183)(H4,167,168,184)(H4,169,170,185)(H4,171,172,186)(H4,173,174,187)(H4,175,176,188)(H4,177,178,189)(H4,179,180,190)/b13-11+/t85-,89-,90-,91-,92+,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,117-,118-/m0/s1

Standard InChI Key:  ZXRPNSVQPQPQEZ-CERUHMIASA-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: 3575.37

Molecular Weight (Monoisotopic): 3573.1604

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