ID: ALA5279875

Max Phase: Preclinical

Molecular Formula: C211H336N46O47S2

Molecular Weight: 4333.42

Representations

Canonical SMILES:  CC[C@@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)C(C)C)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C)[C@@H](C)O)[C@@H](C)CC

Standard InChI:  InChI=1S/C211H336N46O47S2/c1-37-121(29)168(202(296)225-139(76-84-306-36)177(271)236-153(98-129-63-46-41-47-64-129)191(285)251-169(122(30)38-2)208(302)257-82-58-73-163(257)198(292)246-160(106-260)196(290)254-172(126(34)264)205(299)242-152(97-128-61-44-40-45-62-128)187(281)223-137(69-52-53-77-212)175(269)226-140(71-55-79-219-211(216)217)206(300)255-80-57-74-164(255)199(293)249-167(120(27)28)201(295)247-161(107-261)209(303)304)250-190(284)150(94-117(21)22)233-183(277)146(90-113(13)14)235-195(289)159(105-259)245-197(291)162-72-56-81-256(162)207(301)157(95-118(23)24)243-185(279)147(91-114(15)16)230-182(276)145(89-112(11)12)234-194(288)158(104-258)244-186(280)148(92-115(17)18)231-180(274)143(87-110(7)8)228-179(273)142(86-109(5)6)229-181(275)144(88-111(9)10)232-188(282)151(96-127-59-42-39-43-60-127)227-173(267)123(31)222-178(272)141(85-108(3)4)240-203(297)171(125(33)263)253-193(287)156(101-165(265)266)239-189(283)154(99-130-102-220-135-67-50-48-65-132(130)135)238-184(278)149(93-116(19)20)241-204(298)170(124(32)262)252-192(286)155(100-131-103-221-136-68-51-49-66-133(131)136)237-176(270)138(70-54-78-218-210(214)215)224-200(294)166(119(25)26)248-174(268)134(213)75-83-305-35/h39-51,59-68,102-103,108-126,134,137-164,166-172,220-221,258-264H,37-38,52-58,69-101,104-107,212-213H2,1-36H3,(H,222,272)(H,223,281)(H,224,294)(H,225,296)(H,226,269)(H,227,267)(H,228,273)(H,229,275)(H,230,276)(H,231,274)(H,232,282)(H,233,277)(H,234,288)(H,235,289)(H,236,271)(H,237,270)(H,238,278)(H,239,283)(H,240,297)(H,241,298)(H,242,299)(H,243,279)(H,244,280)(H,245,291)(H,246,292)(H,247,295)(H,248,268)(H,249,293)(H,250,284)(H,251,285)(H,252,286)(H,253,287)(H,254,290)(H,265,266)(H,303,304)(H4,214,215,218)(H4,216,217,219)/t121-,122+,123+,124-,125-,126-,134+,137+,138+,139+,140+,141+,142+,143+,144+,145+,146+,147+,148+,149+,150+,151+,152+,153+,154+,155+,156+,157+,158+,159+,160+,161+,162+,163+,164+,166+,167+,168+,169+,170+,171+,172+/m1/s1

Standard InChI Key:  URPZACGYRFDPRQ-GXQKTRIHSA-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: 4333.42

Molecular Weight (Monoisotopic): 4330.4757

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. Bugg TD, Rodolis MT, Mihalyi A, Jamshidi S..  (2016)  Inhibition of phospho-MurNAc-pentapeptide translocase (MraY) by nucleoside natural product antibiotics, bacteriophage ϕX174 lysis protein E, and cationic antibacterial peptides.,  24  (24): [PMID:27021004] [10.1016/j.bmc.2016.03.018]

Source

Source(1):

• Scientific Literature