ID: ALA1076187

Max Phase: Preclinical

Molecular Formula: C141H217N33O37

Molecular Weight: 2966.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H]1CC[C@@H]([C@H](NC(=O)c2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@H](C)CC)C(C)C)[C@@H](C)CC)C(C)C)C1)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)CC)C(C)C

Standard InChI:  InChI=1S/C141H217N33O37/c1-21-75(17)112(137(207)162-96(56-69(5)6)127(197)153-90(46-50-102(144)177)121(191)160-98(61-84-65-148-67-150-84)131(201)168-110(73(13)14)135(205)172-114(77(19)23-3)139(209)164-100(63-106(183)184)129(199)158-94(117(146)187)58-79-36-42-86(175)43-37-79)170-125(195)92(48-52-104(179)180)156-133(203)108(71(9)10)166-123(193)88(34-28-30-54-142)152-120(190)83-41-40-82(60-83)116(174-119(189)81-32-26-25-27-33-81)141(211)155-89(35-29-31-55-143)124(194)167-109(72(11)12)134(204)157-93(49-53-105(181)182)126(196)171-113(76(18)22-2)138(208)163-97(57-70(7)8)128(198)154-91(47-51-103(145)178)122(192)161-99(62-85-66-149-68-151-85)132(202)169-111(74(15)16)136(206)173-115(78(20)24-4)140(210)165-101(64-107(185)186)130(200)159-95(118(147)188)59-80-38-44-87(176)45-39-80/h25-27,32-33,36-39,42-45,65-78,82-83,88-101,108-116,175-176H,21-24,28-31,34-35,40-41,46-64,142-143H2,1-20H3,(H2,144,177)(H2,145,178)(H2,146,187)(H2,147,188)(H,148,150)(H,149,151)(H,152,190)(H,153,197)(H,154,198)(H,155,211)(H,156,203)(H,157,204)(H,158,199)(H,159,200)(H,160,191)(H,161,192)(H,162,207)(H,163,208)(H,164,209)(H,165,210)(H,166,193)(H,167,194)(H,168,201)(H,169,202)(H,170,195)(H,171,196)(H,172,205)(H,173,206)(H,174,189)(H,179,180)(H,181,182)(H,183,184)(H,185,186)/t75-,76-,77-,78-,82+,83-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,108-,109-,110-,111-,112-,113-,114-,115-,116-/m0/s1

Standard InChI Key:  UIZJXMAHWJSYRD-VHPHYPQQSA-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: 2966.48

Molecular Weight (Monoisotopic): 2964.6113

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. Pellegrino S, Ferri N, Colombo N, Cremona E, Corsini A, Fanelli R, Gelmi ML, Cabrele C..  (2009)  Synthetic peptides containing a conserved sequence motif of the Id protein family modulate vascular smooth muscle cell phenotype.,  19  (22): [PMID:19833512] [10.1016/j.bmcl.2009.09.105]

Source

Source(1):

• Scientific Literature