ID: ALA428607

Max Phase: Preclinical

Molecular Formula: C193H305N57O62

Molecular Weight: 4415.90

Molecule Type: Protein

Representations

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

Standard InChI:  InChI=1S/C193H305N57O62/c1-25-89(10)148(247-161(283)101(22)221-162(284)113(43-34-72-208-190(200)201)228-182(304)133(83-146(272)273)244-180(302)130(80-105-84-212-110-40-30-28-38-108(105)110)241-160(282)99(20)219-165(287)120(54-64-139(258)259)235-179(301)131(81-106-85-213-111-41-31-29-39-109(106)111)245-188(310)151(103(24)252)250-184(306)147(199)102(23)251)185(307)223-100(21)157(279)226-123(57-67-142(264)265)174(296)242-129(79-104-47-49-107(253)50-48-104)177(299)222-94(15)154(276)214-95(16)155(277)224-116(46-37-75-211-193(206)207)176(298)248-149(90(11)26-2)187(309)238-122(56-66-141(262)263)166(288)220-98(19)159(281)240-128(77-87(6)7)183(305)249-150(91(12)27-3)186(308)237-114(44-35-73-209-191(202)203)163(285)217-92(13)152(274)215-96(17)156(278)225-117(51-61-135(195)254)169(291)233-125(59-69-144(268)269)173(295)231-118(52-62-136(196)255)170(292)230-119(53-63-137(197)256)171(293)234-124(58-68-143(266)267)172(294)227-112(42-32-33-71-194)168(290)243-132(82-138(198)257)181(303)236-121(55-65-140(260)261)164(286)218-93(14)153(275)216-97(18)158(280)239-127(76-86(4)5)178(300)229-115(45-36-74-210-192(204)205)167(289)232-126(60-70-145(270)271)175(297)246-134(189(311)312)78-88(8)9/h28-31,38-41,47-50,84-103,112-134,147-151,212-213,251-253H,25-27,32-37,42-46,51-83,194,199H2,1-24H3,(H2,195,254)(H2,196,255)(H2,197,256)(H2,198,257)(H,214,276)(H,215,274)(H,216,275)(H,217,285)(H,218,286)(H,219,287)(H,220,288)(H,221,284)(H,222,299)(H,223,307)(H,224,277)(H,225,278)(H,226,279)(H,227,294)(H,228,304)(H,229,300)(H,230,292)(H,231,295)(H,232,289)(H,233,291)(H,234,293)(H,235,301)(H,236,303)(H,237,308)(H,238,309)(H,239,280)(H,240,281)(H,241,282)(H,242,296)(H,243,290)(H,244,302)(H,245,310)(H,246,297)(H,247,283)(H,248,298)(H,249,305)(H,250,306)(H,258,259)(H,260,261)(H,262,263)(H,264,265)(H,266,267)(H,268,269)(H,270,271)(H,272,273)(H,311,312)(H4,200,201,208)(H4,202,203,209)(H4,204,205,210)(H4,206,207,211)/t89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102+,103+,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,147-,148-,149-,150-,151-/m0/s1

Standard InChI Key:  CNAHTJHEMRAQHK-IUCKCMELSA-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: 4415.90

Molecular Weight (Monoisotopic): 4413.2466

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. Dwyer JJ, Wilson KL, Davison DK, Freel SA, Seedorff JE, Wring SA, Tvermoes NA, Matthews TJ, Greenberg ML, Delmedico MK..  (2007)  Design of helical, oligomeric HIV-1 fusion inhibitor peptides with potent activity against enfuvirtide-resistant virus.,  104  (31): [PMID:17640899] [10.1073/pnas.0701478104]

2. 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