ID: ALA3349338

Max Phase: Preclinical

Molecular Formula: C70H115N15O15

Molecular Weight: 1406.78

Molecule Type: Protein

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O

Standard InChI:  InChI=1S/C70H115N15O15/c1-40(2)30-51(81-61(90)48(73)35-46-22-14-12-15-23-46)63(92)75-37-58(87)76-45(11)60(89)80-53(32-42(5)6)66(95)83-55(36-47-24-16-13-17-25-47)68(97)78-49(26-18-20-28-71)62(91)74-38-59(88)77-52(31-41(3)4)65(94)85-57(39-86)69(98)79-50(27-19-21-29-72)64(93)82-54(33-43(7)8)67(96)84-56(70(99)100)34-44(9)10/h12-17,22-25,40-45,48-57,86H,18-21,26-39,71-73H2,1-11H3,(H,74,91)(H,75,92)(H,76,87)(H,77,88)(H,78,97)(H,79,98)(H,80,89)(H,81,90)(H,82,93)(H,83,95)(H,84,96)(H,85,94)(H,99,100)/t45-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-/m0/s1

Standard InChI Key:  WHBDCLCOWTYWQB-ZQHTZUFOSA-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: 1406.78

Molecular Weight (Monoisotopic): 1405.8697

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. Kim S, Kim SS, Bang YJ, Kim SJ, Lee BJ..  (2003)  In vitro activities of native and designed peptide antibiotics against drug sensitive and resistant tumor cell lines.,  24  (1): [PMID:14499271] [10.1016/s0196-9781(03)00194-3]

Source

Source(1):

• TP-search Transporter Database