ID: ALA5278507

Max Phase: Preclinical

Molecular Formula: C62H108N24O14

Molecular Weight: 1413.70

Representations

Canonical SMILES:  C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NCCCCCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

Standard InChI:  InChI=1S/C62H108N24O14/c1-37(52(93)85-45(51(66)92)34-38-16-4-2-5-17-38)79-55(96)41(21-13-31-75-61(69)70)80-48(88)35-77-59(100)46-23-15-33-86(46)49(89)36-78-53(94)40(20-12-30-74-60(67)68)81-58(99)44(25-26-47(65)87)84-56(97)42(19-8-10-28-64)83-57(98)43(22-14-32-76-62(71)72)82-54(95)39(18-7-9-27-63)73-29-11-3-6-24-50(90)91/h2,4-5,16-17,37,39-46,73H,3,6-15,18-36,63-64H2,1H3,(H2,65,87)(H2,66,92)(H,77,100)(H,78,94)(H,79,96)(H,80,88)(H,81,99)(H,82,95)(H,83,98)(H,84,97)(H,85,93)(H,90,91)(H4,67,68,74)(H4,69,70,75)(H4,71,72,76)/t37-,39-,40-,41-,42-,43-,44-,45-,46-/m0/s1

Standard InChI Key:  ZQCLMGAQHYHGLK-HBRBTUILSA-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: 1413.70

Molecular Weight (Monoisotopic): 1412.8477

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