ID: ALA1255644

Max Phase: Preclinical

Molecular Formula: C178H244N32O23

Molecular Weight: 3200.11

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@@H](N)CCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1C[C@@H](C(=O)N[C@@H](CCCN)C(=O)N2Cc3ccccc3C[C@H]2C(=O)N2C[C@@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)N3Cc4ccccc4C[C@H]3C(=O)N3C[C@@H](C(=O)N[C@@H](CCCN)C(=O)N4Cc5ccccc5C[C@H]4C(=O)N4C[C@@H](C(=O)N[C@@H](Cc5ccccc5)C(=O)N5Cc6ccccc6C[C@H]5C(=O)N5C[C@@H](C(=O)N[C@@H](CCCN)C(=O)N6Cc7ccccc7C[C@H]6C(=O)N6C[C@@H](C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CCCN)C(N)=O)C7CCCCC76)C6CCCCC65)C5CCCCC54)C4CCCCC43)C3CCCCC32)C2CCCCC21

Standard InChI:  InChI=1S/C178H244N32O23/c1-106(2)85-141(198-163(218)133(187)63-33-77-179)170(225)202-97-118-54-18-12-48-112(118)91-153(202)176(231)206-101-128(122-58-22-28-72-145(122)206)158(213)193-139(69-39-83-185)168(223)200-95-116-52-16-10-46-110(116)89-151(200)174(229)209-104-131(125-61-25-31-75-148(125)209)161(216)196-143(87-108-43-7-4-8-44-108)172(227)204-99-120-56-20-14-50-114(120)93-155(204)178(233)208-103-130(124-60-24-30-74-147(124)208)160(215)195-140(70-40-84-186)169(224)201-96-117-53-17-11-47-111(117)90-152(201)175(230)210-105-132(126-62-26-32-76-149(126)210)162(217)197-142(86-107-41-5-3-6-42-107)171(226)203-98-119-55-19-13-49-113(119)92-154(203)177(232)207-102-129(123-59-23-29-73-146(123)207)159(214)194-138(68-38-82-184)167(222)199-94-115-51-15-9-45-109(115)88-150(199)173(228)205-100-127(121-57-21-27-71-144(121)205)157(212)190-135(65-35-79-181)165(220)192-137(67-37-81-183)166(221)191-136(66-36-80-182)164(219)189-134(156(188)211)64-34-78-180/h3-20,41-56,106,121-155H,21-40,57-105,179-187H2,1-2H3,(H2,188,211)(H,189,219)(H,190,212)(H,191,221)(H,192,220)(H,193,213)(H,194,214)(H,195,215)(H,196,216)(H,197,217)(H,198,218)/t121?,122?,123?,124?,125?,126?,127-,128-,129-,130-,131-,132-,133+,134+,135+,136+,137+,138+,139+,140+,141+,142+,143+,144?,145?,146?,147?,148?,149?,150+,151+,152+,153+,154+,155+/m1/s1

Standard InChI Key:  XGUKRUXNEKRYBR-HFNVGSLFSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 3200.11

Molecular Weight (Monoisotopic): 3197.8907

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. Venugopal D, Klapper D, Srouji AH, Bhonsle JB, Borschel R, Mueller A, Russell AL, Williams BC, Hicks RP..  (2010)  Novel antimicrobial peptides that exhibit activity against select agents and other drug resistant bacteria.,  18  (14): [PMID:20558071] [10.1016/j.bmc.2010.05.065]

Source

Source(1):

• Scientific Literature