ID: ALA4459123

Max Phase: Preclinical

Molecular Formula: C161H240N38O44S

Molecular Weight: 3443.98

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CCSC)[C@@H](C)CC)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

Standard InChI:  InChI=1S/C161H240N38O44S/c1-24-85(14)130(154(235)172-76-122(208)178-104(48-38-39-56-162)144(225)176-89(18)135(216)182-108(60-82(8)9)146(227)186-113(66-99-70-165-79-173-99)148(229)181-105(53-54-119(164)205)145(226)194-129(84(12)13)156(237)189-110(62-95-42-32-28-33-43-95)143(224)169-73-121(207)174-88(17)137(218)195-132(87(16)26-3)158(239)191-116(161(242)243)64-97-49-51-100(204)52-50-97)197-153(234)118(78-201)192-160(241)134(93(22)203)199-150(231)111(63-96-44-34-29-35-45-96)190-155(236)128(83(10)11)193-125(211)72-167-120(206)71-168-140(221)106(58-80(4)5)184-152(233)117(77-200)180-124(210)75-171-142(223)109(61-94-40-30-27-31-41-94)185-149(230)115(68-127(214)215)187-147(228)112(65-98-69-166-103-47-37-36-46-101(98)103)183-136(217)90(19)177-159(240)133(92(21)202)198-151(232)114(67-126(212)213)179-123(209)74-170-141(222)107(59-81(6)7)188-157(238)131(86(15)25-2)196-138(219)91(20)175-139(220)102(163)55-57-244-23/h27-37,40-47,49-52,69-70,79-93,102,104-118,128-134,166,200-204H,24-26,38-39,48,53-68,71-78,162-163H2,1-23H3,(H2,164,205)(H,165,173)(H,167,206)(H,168,221)(H,169,224)(H,170,222)(H,171,223)(H,172,235)(H,174,207)(H,175,220)(H,176,225)(H,177,240)(H,178,208)(H,179,209)(H,180,210)(H,181,229)(H,182,216)(H,183,217)(H,184,233)(H,185,230)(H,186,227)(H,187,228)(H,188,238)(H,189,237)(H,190,236)(H,191,239)(H,192,241)(H,193,211)(H,194,226)(H,195,218)(H,196,219)(H,197,234)(H,198,232)(H,199,231)(H,212,213)(H,214,215)(H,242,243)/t85-,86-,87-,88-,89-,90-,91-,92+,93+,102-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,128-,129-,130-,131-,132-,133-,134-/m0/s1

Standard InChI Key:  ABHBBSMNRHBVOG-YDOLFCGDSA-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: 3443.98

Molecular Weight (Monoisotopic): 3441.7431

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. Behnam MA, Nitsche C, Boldescu V, Klein CD..  (2016)  The Medicinal Chemistry of Dengue Virus.,  59  (12): [PMID:26771861] [10.1021/acs.jmedchem.5b01653]

Source

Source(1):

• Scientific Literature