6-[[(1R)-5-amino-1-[[(1R)-1-[[(1R)-5-amino-1-[[(1R)-4-amino-1-[[(1R)-1-[[2-[(2R)-2-[[2-[[(1R)-1-[[(1R)-2-[[(1R)-2-amino-1-benzyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-4-oxo-butyl]carbamoyl]pentyl]carbamoyl]-4-guanidino-butyl]carbamoyl]pentyl]-[(2R)-2-[[(2R)-6-amino-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-amino-4-methyl-pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-guanidino-pentanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxy-propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-guanidino-pentanoyl]amino]hexanoic acid

ID: ALA5273020

Chembl Id: CHEMBL5273020

Max Phase: Preclinical

Molecular Formula: C126H209N47O29

Molecular Weight: 2846.36

Names and Identifiers

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](CCC(N)=O)C(=O)N[C@H](CCCNC(=N)N)C(=O)NCC(=O)N1CCC[C@@H]1C(=O)NCC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](C)C(=O)N[C@H](Cc1ccccc1)C(N)=O

Standard InChI:  InChI=1S/C126H209N47O29/c1-70(2)58-77(131)105(186)151-65-97(176)155-71(3)103(184)170-92(68-174)116(197)167-89(60-74-63-150-78-31-11-10-30-76(74)78)113(194)168-90(61-75-64-144-69-154-75)114(195)165-87(39-25-54-149-126(142)143)121(202)173-57-27-42-95(173)119(200)169-91(62-101(181)182)115(196)161-82(33-13-17-47-128)108(189)160-83(34-14-18-48-129)111(192)164-86(38-24-53-148-125(140)141)120(201)172(55-20-6-9-43-100(179)180)94(40-15-19-49-130)118(199)163-84(37-23-52-147-124(138)139)110(191)159-81(32-12-16-46-127)109(190)162-85(44-45-96(132)175)112(193)158-79(35-21-50-145-122(134)135)106(187)153-67-99(178)171-56-26-41-93(171)117(198)152-66-98(177)157-80(36-22-51-146-123(136)137)107(188)156-72(4)104(185)166-88(102(133)183)59-73-28-7-5-8-29-73/h5,7-8,10-11,28-31,63-64,69-72,77,79-95,150,174H,6,9,12-27,32-62,65-68,127-131H2,1-4H3,(H2,132,175)(H2,133,183)(H,144,154)(H,151,186)(H,152,198)(H,153,187)(H,155,176)(H,156,188)(H,157,177)(H,158,193)(H,159,191)(H,160,189)(H,161,196)(H,162,190)(H,163,199)(H,164,192)(H,165,195)(H,166,185)(H,167,197)(H,168,194)(H,169,200)(H,170,184)(H,179,180)(H,181,182)(H4,134,135,145)(H4,136,137,146)(H4,138,139,147)(H4,140,141,148)(H4,142,143,149)/t71-,72-,77-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-/m1/s1

Standard InChI Key:  LSXXWLARMXXMGZ-HRQFBLKKSA-N

Alternative Forms

1. Parent:

   

   ALA5273020

   ---

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

Calculated Properties

Molecular Weight: 2846.36

Molecular Weight (Monoisotopic): 2844.6324

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