ID: ALA3341858

Max Phase: Preclinical

Molecular Formula: C133H212N38O50

Molecular Weight: 3143.37

Molecule Type: Protein

Representations

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

Standard InChI:  InChI=1S/C133H212N38O50/c1-15-62(11)105(169-125(213)81(45-60(7)8)159-129(217)90(55-173)167-120(208)84(48-67-53-144-57-145-67)165-132(220)106(63(12)16-2)170-126(214)82(46-61(9)10)160-130(218)91(56-174)168-133(221)107(64(13)175)171-127(215)83(47-66-20-22-68(177)23-21-66)161-124(212)88(52-99(142)185)164-121(209)85(49-96(139)182)146-65(14)176)131(219)156-78(32-41-104(194)195)115(203)152-77(31-40-103(192)193)118(206)166-89(54-172)128(216)155-73(27-36-95(138)181)116(204)163-87(51-98(141)184)122(210)153-72(26-35-94(137)180)112(200)148-70(24-33-92(135)178)110(198)150-74(28-37-100(186)187)113(201)147-69(19-17-18-42-134)109(197)162-86(50-97(140)183)123(211)154-75(29-38-101(188)189)114(202)149-71(25-34-93(136)179)111(199)151-76(30-39-102(190)191)117(205)158-80(44-59(5)6)119(207)157-79(108(143)196)43-58(3)4/h20-23,53,57-64,69-91,105-107,172-175,177H,15-19,24-52,54-56,134H2,1-14H3,(H2,135,178)(H2,136,179)(H2,137,180)(H2,138,181)(H2,139,182)(H2,140,183)(H2,141,184)(H2,142,185)(H2,143,196)(H,144,145)(H,146,176)(H,147,201)(H,148,200)(H,149,202)(H,150,198)(H,151,199)(H,152,203)(H,153,210)(H,154,211)(H,155,216)(H,156,219)(H,157,207)(H,158,205)(H,159,217)(H,160,218)(H,161,212)(H,162,197)(H,163,204)(H,164,209)(H,165,220)(H,166,206)(H,167,208)(H,168,221)(H,169,213)(H,170,214)(H,171,215)(H,186,187)(H,188,189)(H,190,191)(H,192,193)(H,194,195)/t62-,63-,64+,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,105-,106-,107-/m0/s1

Standard InChI Key:  JHGUPXOJCZAGNO-SZVFQVARSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 3143.37

Molecular Weight (Monoisotopic): 3141.5214

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. Wang C, Lu L, Na H, Li X, Wang Q, Jiang X, Xu X, Yu F, Zhang T, Li J, Zhang Z, Zheng B, Liang G, Cai L, Jiang S, Liu K..  (2014)  Conjugation of a nonspecific antiviral sapogenin with a specific HIV fusion inhibitor: a promising strategy for discovering new antiviral therapeutics.,  57  (17): [PMID:25156906] [10.1021/jm500763m]

Source

Source(1):

• Scientific Literature