ID: ALA5280204

Max Phase: Preclinical

Molecular Formula: C122H206N46O33S

Molecular Weight: 2877.35

Representations

Canonical SMILES:  CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)N(CCCCCC(=O)O)[C@H](CCCCN[C@@H](CS)C(=O)N[C@@H](C(=O)N[C@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O)[C@@H](C)O)C(N)=O

Standard InChI:  InChI=1S/C122H206N46O33S/c1-62(2)49-69(126)100(183)147-58-92(175)149-63(3)99(182)163-84(59-169)110(193)157-78(50-66-56-146-70-26-9-8-25-68(66)70)104(187)158-79(51-67-57-140-61-148-67)105(188)155-76(32-21-44-144-121(136)137)117(200)167-47-24-36-88(167)113(196)162-83(55-94(178)179)108(191)152-72(27-10-14-38-123)102(185)151-73(28-11-15-39-124)103(186)154-75(31-20-43-143-120(134)135)116(199)166(46-18-6-7-37-93(176)177)86(98(131)181)34-13-17-41-141-85(60-202)111(194)165-96(65(5)171)115(198)156-77(33-22-45-145-122(138)139)118(201)168-48-23-35-87(168)112(195)161-81(53-90(128)173)107(190)159-80(52-89(127)172)106(189)160-82(54-91(129)174)109(192)164-95(64(4)170)114(197)153-74(29-12-16-40-125)101(184)150-71(97(130)180)30-19-42-142-119(132)133/h8-9,25-26,56-57,61-65,69,71-88,95-96,141,146,169-171,202H,6-7,10-24,27-55,58-60,123-126H2,1-5H3,(H2,127,172)(H2,128,173)(H2,129,174)(H2,130,180)(H2,131,181)(H,140,148)(H,147,183)(H,149,175)(H,150,184)(H,151,185)(H,152,191)(H,153,197)(H,154,186)(H,155,188)(H,156,198)(H,157,193)(H,158,187)(H,159,190)(H,160,189)(H,161,195)(H,162,196)(H,163,182)(H,164,192)(H,165,194)(H,176,177)(H,178,179)(H4,132,133,142)(H4,134,135,143)(H4,136,137,144)(H4,138,139,145)/t63-,64-,65-,69-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85+,86-,87-,88-,95-,96-/m1/s1

Standard InChI Key:  GBNHYPSHRYPZFT-BJVUKCLFSA-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: 2877.35

Molecular Weight (Monoisotopic): 2875.5576

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. Zhu R, Meng Q, Zhang H, Zhang G, Huang LSM, Xu Y, Schooley RT, An J, Huang Z..  (2022)  HIV-1 gp120-CXCR4 recognition probed with synthetic nanomolar affinity D-peptides containing fragments of gp120 V3 loop.,  244  [PMID:36270088] [10.1016/j.ejmech.2022.114797]

Source

Source(1):

• Scientific Literature