ID: ALA4299737

Max Phase: Preclinical

Molecular Formula: C284H447N85O85S4

Molecular Weight: 6540.48

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@@H](C)[C@H](NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)CNC(=O)CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](C)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H]1CCCN1C(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CC(C)C)NC(=O)CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](C)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CS)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](C)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CS)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@H]1CCCN1C(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)[C@H](C)O)C(C)C)[C@H](C)CC)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CS)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CO)C(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CO)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CO)C(=O)N[C@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CO)C(=O)O

Standard InChI:  InChI=1S/C284H447N85O85S4/c1-34-138(19)218(271(447)333-174(82-84-214(394)395)237(413)359-202(125-455)263(439)343-186(104-155-58-72-163(383)73-59-155)248(424)354-195(118-371)257(433)322-146(27)228(404)336-180(98-133(9)10)240(416)320-145(26)227(403)338-181(99-134(11)12)242(418)341-184(102-153-54-68-161(381)69-55-153)246(422)355-198(121-374)260(436)340-183(101-136(15)16)243(419)342-185(103-154-56-70-162(382)71-57-154)247(423)356-199(122-375)261(437)362-205(128-458)266(442)346-189(107-158-64-78-166(386)79-65-158)251(427)358-201(124-377)277(453)454)365-272(448)219(139(20)35-2)364-254(430)178(96-131(5)6)326-212(392)114-310-210(390)113-311-232(408)168(45-36-86-303-278(288)289)328-225(401)143(24)317-236(412)172(49-40-90-307-282(296)297)332-268(444)207-53-44-94-369(207)276(452)176(83-85-215(396)397)334-241(417)177(95-130(3)4)325-213(393)116-313-234(410)170(47-38-88-305-280(292)293)329-226(402)144(25)321-256(432)194(117-370)353-249(425)187(105-156-60-74-164(384)75-61-156)344-264(440)203(126-456)360-244(420)182(100-135(13)14)339-230(406)149(30)324-270(446)217(137(17)18)363-255(431)193(111-209(286)389)348-259(435)197(120-373)352-231(407)147(28)318-235(411)171(48-39-89-306-281(294)295)330-245(421)190(108-159-66-80-167(387)81-67-159)350-274(450)221(152(33)380)367-262(438)200(123-376)357-250(426)188(106-157-62-76-165(385)77-63-157)345-265(441)204(127-457)361-253(429)192(110-208(285)388)347-258(434)196(119-372)351-223(399)140(21)315-211(391)115-312-233(409)169(46-37-87-304-279(290)291)327-224(400)142(23)316-222(398)141(22)319-239(415)179(97-132(7)8)337-229(405)148(29)323-267(443)206-52-43-93-368(206)275(451)175(51-42-92-309-284(300)301)335-273(449)220(151(32)379)366-238(414)173(50-41-91-308-283(298)299)331-252(428)191(109-160-112-302-129-314-160)349-269(445)216(287)150(31)378/h54-81,112,129-152,168-207,216-221,370-387,455-458H,34-53,82-111,113-128,287H2,1-33H3,(H2,285,388)(H2,286,389)(H,302,314)(H,310,390)(H,311,408)(H,312,409)(H,313,410)(H,315,391)(H,316,398)(H,317,412)(H,318,411)(H,319,415)(H,320,416)(H,321,432)(H,322,433)(H,323,443)(H,324,446)(H,325,393)(H,326,392)(H,327,400)(H,328,401)(H,329,402)(H,330,421)(H,331,428)(H,332,444)(H,333,447)(H,334,417)(H,335,449)(H,336,404)(H,337,405)(H,338,403)(H,339,406)(H,340,436)(H,341,418)(H,342,419)(H,343,439)(H,344,440)(H,345,441)(H,346,442)(H,347,434)(H,348,435)(H,349,445)(H,350,450)(H,351,399)(H,352,407)(H,353,425)(H,354,424)(H,355,422)(H,356,423)(H,357,426)(H,358,427)(H,359,413)(H,360,420)(H,361,429)(H,362,437)(H,363,431)(H,364,430)(H,365,448)(H,366,414)(H,367,438)(H,394,395)(H,396,397)(H,453,454)(H4,288,289,303)(H4,290,291,304)(H4,292,293,305)(H4,294,295,306)(H4,296,297,307)(H4,298,299,308)(H4,300,301,309)/t138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152+,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-,178-,179-,180-,181-,182-,183-,184-,185-,186-,187-,188-,189+,190-,191+,192-,193-,194-,195-,196-,197-,198-,199-,200-,201-,202-,203-,204-,205-,206-,207-,216+,217-,218+,219-,220-,221-/m1/s1

Standard InChI Key:  MDIKNCYRLRVHGL-WMBAPDMFSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 6540.48

Molecular Weight (Monoisotopic): 6536.2151

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. Vila-Perelló M, Tognon S, Sánchez-Vallet A, García-Olmedo F, Molina A, Andreu D..  (2006)  A minimalist design approach to antimicrobial agents based on a thionin template.,  49  (2): [PMID:16420028] [10.1021/jm050882i]

Source

Source(1):

• Scientific Literature