ID: ALA5289498

Max Phase: Preclinical

Molecular Formula: C155H256N48O40

Molecular Weight: 3432.05

Representations

Canonical SMILES:  CC[C@H](C)C1NC(=O)[C@H](CCCCN)NC(=O)[C@@](C)(NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)CCC/C=C/CCC[C@@](C)(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)NC(=O)[C@H](CC(C)C)NC1=O

Standard InChI:  InChI=1S/C155H256N48O40/c1-17-82(10)119(142(235)186-101(54-59-114(161)211)146(239)203-69-39-50-110(203)141(234)196-118(81(8)9)147(240)241)197-128(221)93(47-36-66-173-151(166)167)179-124(217)92(46-35-65-172-150(164)165)178-125(218)97(51-56-111(158)208)182-123(216)91(44-29-33-63-156)180-134(227)105(73-88-76-176-90-43-28-27-42-89(88)90)187-127(220)100(55-60-117(214)215)183-126(219)98(52-57-112(159)209)184-136(229)106(74-115(162)212)188-132(225)102(70-79(4)5)190-143(236)120(83(11)18-2)199-131(224)99(53-58-113(160)210)185-145(238)122(85(13)206)200-130(223)95(48-37-67-174-152(168)169)195-149(243)155(16)62-32-23-21-20-22-31-61-154(15,148(242)194-94(45-30-34-64-157)129(222)198-121(84(12)19-3)144(237)191-103(71-80(6)7)140(233)202-155)201-139(232)96(49-38-68-175-153(170)171)181-135(228)107(75-116(163)213)189-137(230)108(77-204)193-138(231)109(78-205)192-133(226)104(177-86(14)207)72-87-40-25-24-26-41-87/h20-21,24-28,40-43,76,79-85,91-110,118-122,176,204-206H,17-19,22-23,29-39,44-75,77-78,156-157H2,1-16H3,(H2,158,208)(H2,159,209)(H2,160,210)(H2,161,211)(H2,162,212)(H2,163,213)(H,177,207)(H,178,218)(H,179,217)(H,180,227)(H,181,228)(H,182,216)(H,183,219)(H,184,229)(H,185,238)(H,186,235)(H,187,220)(H,188,225)(H,189,230)(H,190,236)(H,191,237)(H,192,226)(H,193,231)(H,194,242)(H,195,243)(H,196,234)(H,197,221)(H,198,222)(H,199,224)(H,200,223)(H,201,232)(H,202,233)(H,214,215)(H,240,241)(H4,164,165,172)(H4,166,167,173)(H4,168,169,174)(H4,170,171,175)/b21-20+/t82-,83-,84-,85+,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,118-,119-,120-,121?,122-,154-,155-/m0/s1

Standard InChI Key:  SYHNQEAAZWGLKW-JGNINCOKSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 3432.05

Molecular Weight (Monoisotopic): 3429.9473

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. Liu KL, Zhu K, Zhang H..  (2022)  An overview of the development of EED inhibitors to disable the PRC2 function.,  13  (1.0): [PMID:35224495] [10.1039/d1md00274k]

Source

Source(1):

• Scientific Literature