ID: ALA3600953

Max Phase: Preclinical

Molecular Formula: C140H220N32O44

Molecular Weight: 3055.48

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O

Standard InChI:  InChI=1S/C140H220N32O44/c1-12-72(6)112(168-127(202)90(39-23-29-61-145)151-117(192)86(35-19-25-57-141)153-131(206)102(67-110(190)191)165-130(205)100(65-79-68-148-84-33-17-15-31-82(79)84)164-126(201)95(48-54-107(184)185)154-121(196)92(45-51-104(178)179)157-129(204)101(66-80-69-149-85-34-18-16-32-83(80)85)166-139(214)116(77(11)176)172-134(209)111(147)75(9)174)136(211)161-97(50-56-109(188)189)123(198)156-94(47-53-106(182)183)125(200)163-99(64-78-41-43-81(177)44-42-78)133(208)171-115(76(10)175)138(213)159-89(38-22-28-60-144)119(194)152-91(40-24-30-62-146)128(203)169-113(73(7)13-2)137(212)160-96(49-55-108(186)187)122(197)155-93(46-52-105(180)181)124(199)162-98(63-71(4)5)132(207)170-114(74(8)14-3)135(210)158-88(37-21-27-59-143)118(193)150-87(36-20-26-58-142)120(195)167-103(70-173)140(215)216/h15-18,31-34,41-44,68-69,71-77,86-103,111-116,148-149,173-177H,12-14,19-30,35-40,45-67,70,141-147H2,1-11H3,(H,150,193)(H,151,192)(H,152,194)(H,153,206)(H,154,196)(H,155,197)(H,156,198)(H,157,204)(H,158,210)(H,159,213)(H,160,212)(H,161,211)(H,162,199)(H,163,200)(H,164,201)(H,165,205)(H,166,214)(H,167,195)(H,168,202)(H,169,203)(H,170,207)(H,171,208)(H,172,209)(H,178,179)(H,180,181)(H,182,183)(H,184,185)(H,186,187)(H,188,189)(H,190,191)(H,215,216)/t72-,73-,74-,75+,76+,77+,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,111-,112-,113-,114-,115-,116-/m0/s1

Standard InChI Key:  CPASIIXANMRULR-NRVPKDIISA-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: 3055.48

Molecular Weight (Monoisotopic): 3053.5961

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. Chong H, Qiu Z, Su Y, He Y..  (2015)  The N-Terminal T-T Motif of a Third-Generation HIV-1 Fusion Inhibitor Is Not Required for Binding Affinity and Antiviral Activity.,  58  (16): [PMID:26256053] [10.1021/acs.jmedchem.5b00109]

Source

Source(1):

• Scientific Literature