ID: ALA5267316

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(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[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(N)=O)[C@H](C)O)[C@H](C)O

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