ID: ALA5207126

Max Phase: Preclinical

Molecular Formula: C158H238N38O45S2

Molecular Weight: 3454.00

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)[C@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C)[C@@H](C)CC

Standard InChI:  InChI=1S/C158H238N38O45S2/c1-21-81(12)126(193-131(214)86(17)171-150(233)123(78(6)7)192-155(238)128(83(14)23-3)195-147(230)110(73-120(208)209)186-152(235)125(80(10)11)190-135(218)95(43-33-34-58-159)172-118(205)75-168-132(215)112(76-197)189-144(227)107(70-116(162)203)182-141(224)101(64-88-37-27-24-28-38-88)177-130(213)85(16)169-129(212)84(15)170-133(216)96(44-35-59-167-158(165)166)175-149(232)122(164)87(18)198)153(236)185-108(71-117(163)204)143(226)188-111(74-121(210)211)156(239)196-60-36-45-113(196)148(231)183-105(66-90-41-31-26-32-42-90)146(229)194-127(82(13)22-2)154(237)187-109(72-119(206)207)145(228)178-100(63-77(4)5)137(220)181-106(69-115(161)202)142(225)180-103(67-91-46-50-93(199)51-47-91)138(221)174-98(57-62-243-20)136(219)191-124(79(8)9)151(234)184-104(68-92-48-52-94(200)53-49-92)139(222)173-97(56-61-242-19)134(217)179-102(65-89-39-29-25-30-40-89)140(223)176-99(157(240)241)54-55-114(160)201/h24-32,37-42,46-53,77-87,95-113,122-128,197-200H,21-23,33-36,43-45,54-76,159,164H2,1-20H3,(H2,160,201)(H2,161,202)(H2,162,203)(H2,163,204)(H,168,215)(H,169,212)(H,170,216)(H,171,233)(H,172,205)(H,173,222)(H,174,221)(H,175,232)(H,176,223)(H,177,213)(H,178,228)(H,179,217)(H,180,225)(H,181,220)(H,182,224)(H,183,231)(H,184,234)(H,185,236)(H,186,235)(H,187,237)(H,188,226)(H,189,227)(H,190,218)(H,191,219)(H,192,238)(H,193,214)(H,194,229)(H,195,230)(H,206,207)(H,208,209)(H,210,211)(H,240,241)(H4,165,166,167)/t81-,82-,83-,84-,85-,86-,87-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,122-,123-,124-,125-,126-,127-,128-/m0/s1

Standard InChI Key:  PAPSDKOFVOLMCB-JCECGMBKSA-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: 3454.00

Molecular Weight (Monoisotopic): 3451.6945

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. Yoshida J, Takayama K, Kawada M..  (2022)  Short peptides derived from hGAPDH exhibit anti-cancer activity.,  71  [PMID:35964520] [10.1016/j.bmc.2022.116953]

Source

Source(1):

• Scientific Literature